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

• ChemBase编号: 535940
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCN2CCCCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCN1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c23-19(10-14-21-11-2-1-3-12-21)22-13-4-5-18(15-22)16-6-8-17(9-7-16)20(24)25/h6-9,18H,1-5,10-15H2,(H,24,25)
• InChIKey: GJSWGVYDXPHIQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0672574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3399907
• LogD (pH = 7.4): -0.33141345
• Log P: -0.32905436
• 摩尔折射率: 98.4945 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.6
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5