4-{1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 499900
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CC1)C1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC(C1)c1ccc(cc1)C(=O)O)C(C)C
• InChI: InChI=1S/C20H28N2O3/c1-14(2)19(23)21-11-8-18(9-12-21)22-10-7-17(13-22)15-3-5-16(6-4-15)20(24)25/h3-6,14,17-18H,7-13H2,1-2H3,(H,24,25)
• InChIKey: NXVXJHKIJCKUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-3-yl}benzoic acid
• 别名: 4-[1-(1-isobutyryl-4-piperidinyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8993356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.489538
• LogD (pH = 7.4): -0.48249274
• Log P: -0.4815942
• 摩尔折射率: 98.2756 cm^3
• 极化性: 37.791523 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4