methyl 4-[(3-{2-[(2-fluorophenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 754253
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1(Cc2ccc(C(=O)OC)cc2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c1-29-23(28)19-11-8-18(9-12-19)16-26-14-4-5-17(15-26)10-13-22(27)25-21-7-3-2-6-20(21)24/h2-3,6-9,11-12,17H,4-5,10,13-16H2,1H3,(H,25,27)
• InChIKey: NJXGLRHPXSRGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-{2-[(2-fluorophenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(3-{2-[(2-fluorophenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-[(3-{3-[(2-fluorophenyl)amino]-3-oxopropyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 11.974619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2849014
• LogD (pH = 7.4): 3.002428
• Log P: 4.279358
• 摩尔折射率: 112.6007 cm^3
• 极化性: 42.56456 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.26
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7