N-cyclohexyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 357730
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(NC1CCCCC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NC1CCCCC1
• InChI: InChI=1S/C24H38N4O/c1-19-6-5-9-22(25-19)18-27-14-12-23(13-15-27)28-16-10-20(11-17-28)24(29)26-21-7-3-2-4-8-21/h5-6,9,20-21,23H,2-4,7-8,10-18H2,1H3,(H,26,29)
• InChIKey: SHZMNHPWYNAJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclohexyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclohexyl-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.960641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7898978
• LogD (pH = 7.4): -0.17736574
• Log P: 2.225733
• 摩尔折射率: 118.0792 cm^3
• 极化性: 46.42555 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.47
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5