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

• ChemBase编号: 827192
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC2CCN(CC2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)CCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H30N2O3/c1-22-13-10-16(11-14-22)4-9-20(24)23-12-2-3-19(15-23)17-5-7-18(8-6-17)21(25)26/h5-8,16,19H,2-4,9-15H2,1H3,(H,25,26)
• InChIKey: FPRDFPWOPUTINS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19939524
• LogD (pH = 7.4): -0.1897028
• Log P: -0.1880213
• 摩尔折射率: 103.1265 cm^3
• 极化性: 39.708008 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.39
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5