methyl 4-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 827099
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCCC2)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C21H28N2O4/c1-27-21(26)18-7-5-17(6-8-18)20(25)23-14-10-16(11-15-23)4-9-19(24)22-12-2-3-13-22/h5-8,16H,2-4,9-15H2,1H3
• InChIKey: DZJWESMJXZSBLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0272026
• LogD (pH = 7.4): 2.027203
• Log P: 2.027203
• 摩尔折射率: 103.6697 cm^3
• 极化性: 39.44913 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.87
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5