ethyl 4-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 748381
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1(C(=O)OCC)CCC(N2CC(CCC(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H35N3O3/c1-2-26-20(25)22-14-9-18(10-15-22)23-13-5-6-17(16-23)7-8-19(24)21-11-3-4-12-21/h17-18H,2-16H2,1H3
• InChIKey: IKHLRULBABKYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0889099
• LogD (pH = 7.4): -0.68828064
• Log P: 1.2504106
• 摩尔折射率: 102.7202 cm^3
• 极化性: 40.024403 Å^3
• 极化表面积: 53.09 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: 1.38
• LOG S: -3.49
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4