1-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]cyclohexane-1-carboxamide

• ChemBase编号: 642756
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C(=O)(C1(c2ccccc2)CCCCC1)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O/c28-23(24(14-6-2-7-15-24)20-10-3-1-4-11-20)26-22-13-9-17-27(19-22)18-21-12-5-8-16-25-21/h1,3-5,8,10-12,16,22H,2,6-7,9,13-15,17-19H2,(H,26,28)
• InChIKey: MELXDUMDKLUTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]cyclohexane-1-carboxamide
• IUPAC传统名: 1-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]cyclohexane-1-carboxamide
• 别名: 1-phenyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.499525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.889893
• LogD (pH = 7.4): 3.9978013
• Log P: 4.06919
• 摩尔折射率: 112.3246 cm^3
• 极化性: 44.261368 Å^3
• 极化表面积: 45.23 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: 4.09
• LOG S: -4.44
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5