1-{1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl}-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 857068
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc(cc2)C)C)CCC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-6-7-17(16(2)11-15)12-24-8-4-5-18(13-24)25-14-19(21-22-25)20(27)23(3)9-10-26/h6-7,11,14,18,26H,4-5,8-10,12-13H2,1-3H3
• InChIKey: QFZBUYBJJHNCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl}-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl}-N-(2-hydroxyethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,4-dimethylbenzyl)-3-piperidinyl]-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71793014
• LogD (pH = 7.4): 1.0089841
• Log P: 2.2494957
• 摩尔折射率: 118.0358 cm^3
• 极化性: 40.141624 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.03
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6