methyl 1-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 348100
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCc1ccccc1)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H30N2O4/c1-28-22(27)18-11-14-23(15-12-18)21(26)19-9-10-20(25)24(16-19)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3
• InChIKey: GXQAFJRWQHFTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperidine-4-carboxylate
• 别名: methyl 1-{[6-oxo-1-(3-phenylpropyl)-3-piperidinyl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7844039
• LogD (pH = 7.4): 1.7844046
• Log P: 1.7844046
• 摩尔折射率: 106.5767 cm^3
• 极化性: 41.528957 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.17
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6