methyl 3-methoxy-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 488231
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OC)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: COc1cc(cc(c1)C(=O)OC)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C20H26N2O5/c1-26-17-11-15(10-16(12-17)20(25)27-2)19(24)21-8-5-14(6-9-21)13-22-7-3-4-18(22)23/h10-12,14H,3-9,13H2,1-2H3
• InChIKey: AEGAWHGZBZGEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methoxy-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 3-methoxy-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}benzoate
• 别名: methyl 3-methoxy-5-({4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.058348
• LogD (pH = 7.4): 1.0583481
• Log P: 1.0583481
• 摩尔折射率: 100.8539 cm^3
• 极化性: 38.318424 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.1
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6