N-(3-chloro-2-methylphenyl)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide

• ChemBase编号: 687341
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Nc1cccc(c1C)Cl)Cc1ccncc1
• InChI: InChI=1S/C21H27ClN4O/c1-3-25(14-17-9-11-23-12-10-17)18-6-5-13-26(15-18)21(27)24-20-8-4-7-19(22)16(20)2/h4,7-12,18H,3,5-6,13-15H2,1-2H3,(H,24,27)
• InChIKey: NGHNQPQGAFGYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• 别名: N-(3-chloro-2-methylphenyl)-3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.298397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90384644
• LogD (pH = 7.4): 2.6538188
• Log P: 3.7900465
• 摩尔折射率: 111.6717 cm^3
• 极化性: 42.350994 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.35
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4