N-[(1-cycloheptanecarbonylpiperidin-3-yl)methyl]naphthalene-1-carboxamide

• ChemBase编号: 824059
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1(C(=O)C2CCCCCC2)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccc2c1cccc2)C1CCCCCC1
• InChI: InChI=1S/C25H32N2O2/c28-24(23-15-7-13-20-10-5-6-14-22(20)23)26-17-19-9-8-16-27(18-19)25(29)21-11-3-1-2-4-12-21/h5-7,10,13-15,19,21H,1-4,8-9,11-12,16-18H2,(H,26,28)
• InChIKey: FTPHVMIBTCLNPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cycloheptanecarbonylpiperidin-3-yl)methyl]naphthalene-1-carboxamide
• IUPAC传统名: N-[(1-cycloheptanecarbonylpiperidin-3-yl)methyl]naphthalene-1-carboxamide
• 别名: N-{[1-(cycloheptylcarbonyl)-3-piperidinyl]methyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3509636
• LogD (pH = 7.4): 4.350968
• Log P: 4.350968
• 摩尔折射率: 116.728 cm^3
• 极化性: 46.22848 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.85
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4