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

• ChemBase编号: 495346
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C21H28N2O4/c1-27-21(26)18-8-4-7-17(14-18)20(25)23-13-5-6-16(15-23)9-10-19(24)22-11-2-3-12-22/h4,7-8,14,16H,2-3,5-6,9-13,15H2,1H3
• InChIKey: RLFKSBHXPSJFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 3-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidine-1-carbonyl}benzoate
• 别名: methyl 3-({3-[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): 2.1051562
• LogD (pH = 7.4): 2.1051567
• Log P: 2.1051567
• 摩尔折射率: 103.5927 cm^3
• 极化性: 39.44857 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: -3.39
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5