4-[(1S,2S)-2-hydroxycyclohexyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide

• ChemBase编号: 828702
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C19H29N3O3/c1-14-13-15(25-2)7-8-16(14)20-19(24)22-11-9-21(10-12-22)17-5-3-4-6-18(17)23/h7-8,13,17-18,23H,3-6,9-12H2,1-2H3,(H,20,24)/t17-,18-/m0/s1
• InChIKey: AMSBQFCZPIOSNW-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
• 别名: 4-[(1S*,2S*)-2-hydroxycyclohexyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.081374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.020136777
• LogD (pH = 7.4): 1.7095048
• Log P: 2.2519994
• 摩尔折射率: 99.3213 cm^3
• 极化性: 37.89249 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.19
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3