3-{[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]amino}-N,N-dimethylazepane-1-carboxamide

• ChemBase编号: 746642
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(N1CC(NC2CCN(c3cc4c(cc3)CCC4)CC2)CCCC1)N(C)C
• Canonical SMILES: O=C(N1CCCCC(C1)NC1CCN(CC1)c1ccc2c(c1)CCC2)N(C)C
• InChI: InChI=1S/C23H36N4O/c1-25(2)23(28)27-13-4-3-8-21(17-27)24-20-11-14-26(15-12-20)22-10-9-18-6-5-7-19(18)16-22/h9-10,16,20-21,24H,3-8,11-15,17H2,1-2H3
• InChIKey: WUONMGDUSMZRNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]amino}-N,N-dimethylazepane-1-carboxamide
• IUPAC传统名: 3-{[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]amino}-N,N-dimethylazepane-1-carboxamide
• 别名: 3-{[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]amino}-N,N-dimethylazepane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24857804
• LogD (pH = 7.4): 0.582518
• Log P: 3.002212
• 摩尔折射率: 116.0968 cm^3
• 极化性: 44.306847 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.1
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3