N-(2-chloro-3-{[3-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyridin-4-yl)-2,2-dimethylpropanamide hydrochloride

• ChemBase编号: 44936
• 分子式: C16H25Cl2N3O2
• 平均质量: 362.2946
• 单一同位素质量: 361.13238242
• SMILES: c1cnc(c(c1NC(=O)C(C)(C)C)CN1CCC(C1)CO)Cl.Cl
• Canonical SMILES: OCC1CCN(C1)Cc1c(Cl)nccc1NC(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C16H24ClN3O2.ClH/c1-16(2,3)15(22)19-13-4-6-18-14(17)12(13)9-20-7-5-11(8-20)10-21;/h4,6,11,21H,5,7-10H2,1-3H3,(H,18,19,22);1H
• InChIKey: VPGIFLNEYZCIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-3-{[3-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyridin-4-yl)-2,2-dimethylpropanamide hydrochloride
• IUPAC传统名: N-(2-chloro-3-{[3-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyridin-4-yl)-2,2-dimethylpropanamide hydrochloride
• 别名: N-(2-Chloro-3-((3-(hydroxymethyl)pyrrolidin-1-yl)methyl)pyridin-4-yl)pivalamide hydrochloride; N-(2-Chloro-3-((3-(hydroxymethyl)pyrrolidin-1-yl)-methyl)pyridin-4-yl)pivalamide hydrochloride; N-(2-Chloro-3-((3-(hydroxymethyl)pyrrolidin-1-yl)methyl)pyridin-4-yl)pivalamide hydrochloride

登记号

• MDL号: MFCD12922774
• PubChem SID: 162049699
• PubChem CID: 46737894

理论计算性质

• Acid pKa: 12.799967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40752915
• LogD (pH = 7.4): 1.7833791
• Log P: 1.9340872
• 摩尔折射率: 90.7178 cm^3
• 极化性: 34.24894 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C16H25Cl2N3O2

详细说明

Sigma Aldrich - ADE000713

Other Notes
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