4-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 459261
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: N1(C(=O)CCC2(CC2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCC1(C)CC1
• InChI: InChI=1S/C19H25NO3/c1-19(10-11-19)9-8-17(21)20-12-2-3-16(13-20)14-4-6-15(7-5-14)18(22)23/h4-7,16H,2-3,8-13H2,1H3,(H,22,23)
• InChIKey: JXYLGWHYNGJEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6917771
• LogD (pH = 7.4): 0.017571505
• Log P: 3.1368032
• 摩尔折射率: 89.2745 cm^3
• 极化性: 34.499516 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.86
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5