3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 767087
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(CC(N2CCCCC2)CC1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C17H24N2O2/c20-17(21)15-6-4-5-14(11-15)12-18-10-7-16(13-18)19-8-2-1-3-9-19/h4-6,11,16H,1-3,7-10,12-13H2,(H,20,21)
• InChIKey: WWQPWEMSROECQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}benzoic acid
• 别名: 3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.416088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58254206
• LogD (pH = 7.4): -0.34661263
• Log P: -0.34836826
• 摩尔折射率: 84.5846 cm^3
• 极化性: 32.658306 Å^3
• 极化表面积: 43.78 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: 1.98
• LOG S: -2.99
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4