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

• ChemBase编号: 789048
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(C1CN(CCC(=O)O)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)CCC(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-28-20-6-2-4-17(14-20)16-7-9-19(10-8-16)23-22(27)18-5-3-12-24(15-18)13-11-21(25)26/h2,4,6-10,14,18H,3,5,11-13,15H2,1H3,(H,23,27)(H,25,26)
• InChIKey: JAKCIAQJGFVDPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3229058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32536274
• LogD (pH = 7.4): 0.32496953
• Log P: 0.32691878
• 摩尔折射率: 108.8767 cm^3
• 极化性: 42.86723 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: 2.76
• LOG S: -4.34
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7