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

• ChemBase编号: 737500
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CN2CCCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CN1CCCC1
• InChI: InChI=1S/C18H24N2O3/c21-17(13-19-9-1-2-10-19)20-11-3-4-16(12-20)14-5-7-15(8-6-14)18(22)23/h5-8,16H,1-4,9-13H2,(H,22,23)
• InChIKey: LWYAAULEDRJYTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0352654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9964463
• LogD (pH = 7.4): -1.0653813
• Log P: -0.990642
• 摩尔折射率: 89.1941 cm^3
• 极化性: 34.188484 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: 2.65
• LOG S: -3.77
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4