ethyl 4-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 448161
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC(C1)NC1CCN(C(=O)OCC)CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-2-27-21(26)23-13-10-18(11-14-23)22-19-15-20(25)24(16-19)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,18-19,22H,2,6,9-16H2,1H3
• InChIKey: KBHMAAKUGWNJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3973283
• LogD (pH = 7.4): -0.14610328
• Log P: 1.7382717
• 摩尔折射率: 104.8573 cm^3
• 极化性: 41.13118 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6