ethyl 1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 578374
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: C1(CN(C(=O)Nc2c(F)cccc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccccc1F)Cc1ccccc1C
• InChI: InChI=1S/C23H27FN2O3/c1-3-29-21(27)23(15-18-10-5-4-9-17(18)2)13-8-14-26(16-23)22(28)25-20-12-7-6-11-19(20)24/h4-7,9-12H,3,8,13-16H2,1-2H3,(H,25,28)
• InChIKey: TYQAGAXIOSJSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[(2-fluorophenyl)amino]carbonyl}-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.424741
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8469925
• LogD (pH = 7.4): 4.8469543
• Log P: 4.846993
• 摩尔折射率: 111.5913 cm^3
• 极化性: 42.135563 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.74
• LOG S: -6.49
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4