2-(3-{[4-(3-methoxyphenyl)phenyl]carbamoyl}piperidin-1-yl)acetic acid

• ChemBase编号: 758749
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(C1CN(CC(=O)O)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)CC(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-27-19-6-2-4-16(12-19)15-7-9-18(10-8-15)22-21(26)17-5-3-11-23(13-17)14-20(24)25/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3,(H,22,26)(H,24,25)
• InChIKey: YLWHLBLVJMVHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(3-methoxyphenyl)phenyl]carbamoyl}piperidin-1-yl)acetic acid
• IUPAC传统名: (3-{[4-(3-methoxyphenyl)phenyl]carbamoyl}piperidin-1-yl)acetic acid
• 别名: (3-{[(3'-methoxybiphenyl-4-yl)amino]carbonyl}piperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3438613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09067698
• LogD (pH = 7.4): 0.088492475
• Log P: 0.09064187
• 摩尔折射率: 104.1773 cm^3
• 极化性: 41.024254 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -6.31
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6