N-[(3S)-2-oxoazepan-3-yl]-4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 635715
• 分子式: C27H33N7O2
• 平均质量: 487.59662
• 单一同位素质量: 487.26957333
• SMILES: n1(nc(cn1)CNC1CCN(c2ccc(C(=O)N[C@@H]3C(=O)NCCCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C27H33N7O2/c35-26(31-25-8-4-5-15-28-27(25)36)20-9-11-23(12-10-20)33-16-13-21(14-17-33)29-18-22-19-30-34(32-22)24-6-2-1-3-7-24/h1-3,6-7,9-12,19,21,25,29H,4-5,8,13-18H2,(H,28,36)(H,31,35)/t25-/m0/s1
• InChIKey: RHDXECVOJDDYMY-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-4-(4-{[(2-phenyl-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.8774805
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7268427
• LogD (pH = 7.4): 1.0460669
• Log P: 1.747
• 摩尔折射率: 151.0089 cm^3
• 极化性: 53.451374 Å^3
• 极化表面积: 104.18 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: 6
• 质子供体: 3
• Log P: 2.92
• LOG S: -5.53
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 7