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

• ChemBase编号: 610677
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CCc2cnccc2)CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1cccc(c1)C(=O)O)CCc1cccnc1
• InChI: InChI=1S/C21H24N2O3/c24-20(7-6-17-4-2-10-22-15-17)23-11-8-16(9-12-23)13-18-3-1-5-19(14-18)21(25)26/h1-5,10,14-16H,6-9,11-13H2,(H,25,26)
• InChIKey: ZPBYUDCTAGGUCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0136113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4716896
• LogD (pH = 7.4): -0.16312444
• Log P: 1.7908126
• 摩尔折射率: 100.0681 cm^3
• 极化性: 38.322147 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.14
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6