4-(4-{[2-(naphthalen-2-yl)ethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 763183
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(CC2)NCCc2cc3c(cc2)cccc3)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H36N4O2/c35-29(33-28-7-3-4-17-32-30(28)36)24-10-12-27(13-11-24)34-19-15-26(16-20-34)31-18-14-22-8-9-23-5-1-2-6-25(23)21-22/h1-2,5-6,8-13,21,26,28,31H,3-4,7,14-20H2,(H,32,36)(H,33,35)/t28-/m0/s1
• InChIKey: FRUXJXGJARZMJN-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(naphthalen-2-yl)ethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 4-(4-{[2-(naphthalen-2-yl)ethyl]amino}piperidin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 4-(4-{[2-(2-naphthyl)ethyl]amino}-1-piperidinyl)-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.877555
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5341271
• LogD (pH = 7.4): 1.1478902
• Log P: 3.7590144
• 摩尔折射率: 145.1267 cm^3
• 极化性: 56.567142 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.07
• LOG S: -6.17
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7