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

• ChemBase编号: 619570
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(CC2)NCCC2=CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCC1=CCCCC1)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H38N4O2/c31-25(29-24-8-4-5-16-28-26(24)32)21-9-11-23(12-10-21)30-18-14-22(15-19-30)27-17-13-20-6-2-1-3-7-20/h6,9-12,22,24,27H,1-5,7-8,13-19H2,(H,28,32)(H,29,31)/t24-/m0/s1
• InChIKey: RJSIDBDVEUKMLZ-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.831722
• 摩尔折射率: 130.5819 cm^3
• 极化性: 49.59608 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
• Acid pKa: 13.877654
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4030277
• LogD (pH = 7.4): -0.02605462

Provided by Chembridge

• Log P: 3.49
• LOG S: -5.26
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 3