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

• ChemBase编号: 500377
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(CC(=O)O)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-27-17-6-4-5-16(13-17)18-7-2-3-8-19(18)22-21(26)15-9-11-23(12-10-15)14-20(24)25/h2-8,13,15H,9-12,14H2,1H3,(H,22,26)(H,24,25)
• InChIKey: SLMRZMAMNHSOPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4509308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06474349
• LogD (pH = 7.4): -0.06791786
• Log P: -0.06478506
• 摩尔折射率: 104.3313 cm^3
• 极化性: 41.02773 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: 2.02
• LOG S: -5.68
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6