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

• ChemBase编号: 761880
• 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)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C24H28N2O4/c1-17-4-3-5-20(16-17)18-6-8-21(9-7-18)25-24(29)19-12-14-26(15-13-19)22(27)10-11-23(28)30-2/h3-9,16,19H,10-15H2,1-2H3,(H,25,29)
• InChIKey: IEGAIBUODIMOCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0558798
• LogD (pH = 7.4): 3.0558798
• Log P: 3.0558798
• 摩尔折射率: 116.7583 cm^3
• 极化性: 45.732384 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: 3.01
• LOG S: -5.82
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6