4-[(2-hydroxyethyl)(methyl)amino]-N-[(1r,4r)-4-methoxycyclohexyl]benzamide

• ChemBase编号: 631794
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(N[C@H]1CC[C@@H](CC1)OC)c1ccc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N[C@@H]1CC[C@H](CC1)OC)C
• InChI: InChI=1S/C17H26N2O3/c1-19(11-12-20)15-7-3-13(4-8-15)17(21)18-14-5-9-16(22-2)10-6-14/h3-4,7-8,14,16,20H,5-6,9-12H2,1-2H3,(H,18,21)/t14-,16-
• InChIKey: BGAHZJQJJNFAOD-KOMQPUFPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)(methyl)amino]-N-[(1r,4r)-4-methoxycyclohexyl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)(methyl)amino]-N-[(1r,4r)-4-methoxycyclohexyl]benzamide
• 别名: 4-[(2-hydroxyethyl)(methyl)amino]-N-(trans-4-methoxycyclohexyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.373316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5210841
• LogD (pH = 7.4): 1.5211813
• Log P: 1.5211825
• 摩尔折射率: 88.1889 cm^3
• 极化性: 33.3023 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.72
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6