N-[1-(cyclohexylmethyl)piperidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 823963
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C(=O)(c1cnccc1)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H27N3O/c22-18(16-8-4-10-19-12-16)20-17-9-5-11-21(14-17)13-15-6-2-1-3-7-15/h4,8,10,12,15,17H,1-3,5-7,9,11,13-14H2,(H,20,22)
• InChIKey: BHVFIIIAAKLUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]pyridine-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.931064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8049133
• LogD (pH = 7.4): 0.7620057
• Log P: 2.4283822
• 摩尔折射率: 88.8515 cm^3
• 极化性: 34.431755 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.42
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4