ethyl 1-[2-(dimethylamino)benzoyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 623664
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccccc1N(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O3/c1-4-30-23(29)24(16-18-10-12-19(25)13-11-18)14-7-15-27(17-24)22(28)20-8-5-6-9-21(20)26(2)3/h5-6,8-13H,4,7,14-17H2,1-3H3
• InChIKey: WNJVRYKJRYWPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)benzoyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)benzoyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)benzoyl]-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3877563
• LogD (pH = 7.4): 4.388087
• Log P: 4.388091
• 摩尔折射率: 116.5174 cm^3
• 极化性: 43.849983 Å^3
• 极化表面积: 49.85 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: 4.88
• LOG S: -4.24
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4