4-methoxy-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 752738
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(c2ccc(cc2)C)CC(CNC(=O)C2CCC(CC2)OC)CC1
• Canonical SMILES: COC1CCC(CC1)C(=O)NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H30N2O2/c1-15-3-7-18(8-4-15)22-12-11-16(14-22)13-21-20(23)17-5-9-19(24-2)10-6-17/h3-4,7-8,16-17,19H,5-6,9-14H2,1-2H3,(H,21,23)
• InChIKey: LZNUEVXASXVVJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: 4-methoxy-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}cyclohexane-1-carboxamide
• 别名: 4-methoxy-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.103912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7273145
• LogD (pH = 7.4): 3.0461853
• Log P: 3.0522344
• 摩尔折射率: 98.0945 cm^3
• 极化性: 37.615532 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.59
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5