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

• ChemBase编号: 607501
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1N(CCC(=O)O)CCCC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCCCN1CCC(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-28-19-9-5-7-17(15-19)16-6-4-8-18(14-16)23-22(27)20-10-2-3-12-24(20)13-11-21(25)26/h4-9,14-15,20H,2-3,10-13H2,1H3,(H,23,27)(H,25,26)
• InChIKey: HCUPKHHXYBHELT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5079465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.668078
• LogD (pH = 7.4): 0.57894194
• Log P: 0.66764843
• 摩尔折射率: 108.6207 cm^3
• 极化性: 42.868217 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.23
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7