ethyl 1-(3-methylbenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 360920
• 分子式: C25H31NO3
• 平均质量: 393.51854
• 单一同位素质量: 393.23039386
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)c1cc(ccc1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C25H31NO3/c1-3-29-24(28)25(14-8-12-21-10-5-4-6-11-21)15-17-26(18-16-25)23(27)22-13-7-9-20(2)19-22/h4-7,9-11,13,19H,3,8,12,14-18H2,1-2H3
• InChIKey: LSZHBJNCKBLWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methylbenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-methylbenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-methylbenzoyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.3839965
• LogD (pH = 7.4): 5.3839965
• Log P: 5.3839965
• 摩尔折射率: 116.2696 cm^3
• 极化性: 44.739597 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.68
• LOG S: -6.68
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6