tert-butyl N-methyl-N-(piperidin-3-ylmethyl)carbamate hydrochloride

• ChemBase编号: 143901
• 分子式: C12H25ClN2O2
• 平均质量: 264.7921
• 单一同位素质量: 264.16045573
• SMILES: CC(C)(C)OC(=O)N(C)CC1CCCNC1.Cl
• Canonical SMILES: O=C(N(CC1CCCNC1)C)OC(C)(C)C.Cl
• InChI: InChI=1S/C12H24N2O2.ClH/c1-12(2,3)16-11(15)14(4)9-10-6-5-7-13-8-10;/h10,13H,5-9H2,1-4H3;1H
• InChIKey: JMGXTBCCRNUUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-methyl-N-(piperidin-3-ylmethyl)carbamate hydrochloride
• IUPAC传统名: tert-butyl N-methyl-N-(piperidin-3-ylmethyl)carbamate hydrochloride
• 别名: tert-Butyl methyl(3-piperidinylmethyl)carbamate hydrochloride

登记号

• MDL号: MFCD13857380
• PubChem SID: 162238118
• PubChem CID: 50944221

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9916598
• LogD (pH = 7.4): -1.4466891
• Log P: 1.2362303
• 摩尔折射率: 64.5641 cm^3
• 极化性: 25.531202 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C12H25ClN2O2

详细说明

Sigma Aldrich - CBR00911

Other Notes
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