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

• ChemBase编号: 616193
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: N1(C(=O)CCC(=O)OC)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H28N2O4/c1-17-6-3-7-18(14-17)19-8-4-10-21(15-19)25-24(29)20-9-5-13-26(16-20)22(27)11-12-23(28)30-2/h3-4,6-8,10,14-15,20H,5,9,11-13,16H2,1-2H3,(H,25,29)
• InChIKey: XTHRQWKMKQLVJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2117872
• LogD (pH = 7.4): 3.2117872
• Log P: 3.2117875
• 摩尔折射率: 116.6043 cm^3
• 极化性: 45.73349 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: 4.18
• LOG S: -5.89
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6