ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate

• ChemBase编号: 503229
• 分子式: C25H28FNO3
• 平均质量: 409.4931232
• 单一同位素质量: 409.20532198
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2CC2)CC1)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cccc(c1)c1cccc(c1)F)CC1CC1
• InChI: InChI=1S/C25H28FNO3/c1-2-30-24(29)25(17-18-9-10-18)11-13-27(14-12-25)23(28)21-7-3-5-19(15-21)20-6-4-8-22(26)16-20/h3-8,15-16,18H,2,9-14,17H2,1H3
• InChIKey: TYHBKKZXIQUSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[(3'-fluoro-3-biphenylyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9054227
• LogD (pH = 7.4): 4.905423
• Log P: 4.905423
• 摩尔折射率: 114.6314 cm^3
• 极化性: 45.157757 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 4.73
• LOG S: -6.6
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5