methyl 4-(3-{[3-(4-fluorophenyl)phenyl]carbamoyl}piperidin-1-yl)-4-oxobutanoate

• ChemBase编号: 699874
• 分子式: C23H25FN2O4
• 平均质量: 412.4540032
• 单一同位素质量: 412.17983551
• SMILES: N1(C(=O)CCC(=O)OC)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O4/c1-30-22(28)12-11-21(27)26-13-3-5-18(15-26)23(29)25-20-6-2-4-17(14-20)16-7-9-19(24)10-8-16/h2,4,6-10,14,18H,3,5,11-13,15H2,1H3,(H,25,29)
• InChIKey: DVHBHFHSGUAVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-{[3-(4-fluorophenyl)phenyl]carbamoyl}piperidin-1-yl)-4-oxobutanoate
• IUPAC传统名: methyl 4-(3-{[3-(4-fluorophenyl)phenyl]carbamoyl}piperidin-1-yl)-4-oxobutanoate
• 别名: methyl 4-(3-{[(4'-fluoro-3-biphenylyl)amino]carbonyl}-1-piperidinyl)-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8410678
• LogD (pH = 7.4): 2.8410678
• Log P: 2.8410678
• 摩尔折射率: 111.7795 cm^3
• 极化性: 43.627003 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: 3.88
• LOG S: -5.7
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6