methyl 2-(3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}piperidine-1-carbonyl)benzoate

• ChemBase编号: 361639
• 分子式: C24H27FN2O4
• 平均质量: 426.4805832
• 单一同位素质量: 426.19548557
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C24H27FN2O4/c1-16-14-18(25)10-11-21(16)26-22(28)12-9-17-6-5-13-27(15-17)23(29)19-7-3-4-8-20(19)24(30)31-2/h3-4,7-8,10-11,14,17H,5-6,9,12-13,15H2,1-2H3,(H,26,28)
• InChIKey: WEAZUXYBEVNMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}piperidine-1-carbonyl)benzoate
• IUPAC传统名: methyl 2-(3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}piperidine-1-carbonyl)benzoate
• 别名: methyl 2-[(3-{3-[(4-fluoro-2-methylphenyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.149375
• LogD (pH = 7.4): 4.149375
• Log P: 4.149375
• 摩尔折射率: 117.971 cm^3
• 极化性: 43.834995 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 3.14
• LOG S: -6.59
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6