4-[(1S,2S)-2-hydroxycyclohexyl]-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide

• ChemBase编号: 711477
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C20H27N3O3/c1-14-12-15-13-16(6-7-19(15)26-14)21-20(25)23-10-8-22(9-11-23)17-4-2-3-5-18(17)24/h6-7,12-13,17-18,24H,2-5,8-11H2,1H3,(H,21,25)/t17-,18-/m0/s1
• InChIKey: IWDZEZNCHXBJAR-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide
• 别名: 4-[(1S*,2S*)-2-hydroxycyclohexyl]-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.12912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.011593321
• LogD (pH = 7.4): 1.7340939
• Log P: 2.254934
• 摩尔折射率: 101.8077 cm^3
• 极化性: 39.74273 Å^3
• 极化表面积: 68.95 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 2