methyl 4-(3-{[(4-fluorophenyl)formamido]methyl}piperidine-1-carbonyl)benzoate

• ChemBase编号: 333034
• 分子式: C22H23FN2O4
• 平均质量: 398.4274232
• 单一同位素质量: 398.16418545
• SMILES: N1(C(=O)c2ccc(C(=O)OC)cc2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O4/c1-29-22(28)18-6-4-17(5-7-18)21(27)25-12-2-3-15(14-25)13-24-20(26)16-8-10-19(23)11-9-16/h4-11,15H,2-3,12-14H2,1H3,(H,24,26)
• InChIKey: JGUHSFJDWGIJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-{[(4-fluorophenyl)formamido]methyl}piperidine-1-carbonyl)benzoate
• IUPAC传统名: methyl 4-(3-{[(4-fluorophenyl)formamido]methyl}piperidine-1-carbonyl)benzoate
• 别名: methyl 4-[(3-{[(4-fluorobenzoyl)amino]methyl}-1-piperidinyl)carbonyl]benzoate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.7629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.803773
• LogD (pH = 7.4): 2.8037734
• Log P: 2.8037734
• 摩尔折射率: 107.3868 cm^3
• 极化性: 40.040684 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.91
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5