N-(4-chloro-2-methylphenyl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide

• ChemBase编号: 608771
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: C(=O)(N1CC(N(CCc2ncccc2)C)CCC1)Nc1c(cc(cc1)Cl)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1ccc(cc1C)Cl)CCc1ccccn1
• InChI: InChI=1S/C21H27ClN4O/c1-16-14-17(22)8-9-20(16)24-21(27)26-12-5-7-19(15-26)25(2)13-10-18-6-3-4-11-23-18/h3-4,6,8-9,11,14,19H,5,7,10,12-13,15H2,1-2H3,(H,24,27)
• InChIKey: SWHSFCGBETYCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-methylphenyl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-methylphenyl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• 别名: N-(4-chloro-2-methylphenyl)-3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.56034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8511053
• LogD (pH = 7.4): 2.605028
• Log P: 3.7517233
• 摩尔折射率: 111.1003 cm^3
• 极化性: 42.274925 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: 3.28
• LOG S: -4.93
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5