1-(carbamoylmethyl)-N-[(2-chloropyridin-3-yl)methyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 462610
• 分子式: C15H21ClN4O2
• 平均质量: 324.80584
• 单一同位素质量: 324.13530361
• SMILES: C(=O)(N(Cc1c(nccc1)Cl)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)CC(=O)N)Cc1cccnc1Cl
• InChI: InChI=1S/C15H21ClN4O2/c1-19(9-12-3-2-6-18-14(12)16)15(22)11-4-7-20(8-5-11)10-13(17)21/h2-3,6,11H,4-5,7-10H2,1H3,(H2,17,21)
• InChIKey: KBGJURNAVGVARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(2-chloropyridin-3-yl)methyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(2-chloropyridin-3-yl)methyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.049171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8250254
• LogD (pH = 7.4): -0.31846905
• Log P: -0.09424713
• 摩尔折射率: 86.2142 cm^3
• 极化性: 33.03264 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.44
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5