N-(2,3-dihydro-1H-inden-4-yl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide

• ChemBase编号: 570840
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1c2c(ccc1)CCC2
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C20H29N3O2/c24-19-10-2-1-9-18(19)22-11-13-23(14-12-22)20(25)21-17-8-4-6-15-5-3-7-16(15)17/h4,6,8,18-19,24H,1-3,5,7,9-14H2,(H,21,25)/t18-,19-/m0/s1
• InChIKey: FFVZDTIEPTUAAZ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.467074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6437529
• LogD (pH = 7.4): 2.370494
• Log P: 2.9039347
• 摩尔折射率: 100.6981 cm^3
• 极化性: 38.245228 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2