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

• ChemBase编号: 740275
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCCN2CCCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCCN1CCCC1
• InChI: InChI=1S/C20H28N2O3/c23-19(6-4-13-21-11-1-2-12-21)22-14-3-5-18(15-22)16-7-9-17(10-8-16)20(24)25/h7-10,18H,1-6,11-15H2,(H,24,25)
• InChIKey: OMSVTDMHVUFHMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0672607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4963523
• LogD (pH = 7.4): -0.48620588
• Log P: -0.4848008
• 摩尔折射率: 98.6485 cm^3
• 极化性: 37.867546 Å^3
• 极化表面积: 60.85 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: 3.03
• LOG S: -4.3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6