4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 506065
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(c(CN2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C20H31N5O3/c26-19(24-7-1-2-8-24)15-4-3-9-25(14-15)17-5-10-23(11-6-17)13-16-12-21-22-18(16)20(27)28/h12,15,17H,1-11,13-14H2,(H,21,22)(H,27,28)
• InChIKey: XIVZVYGJNLHXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.776102
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2245686
• LogD (pH = 7.4): -2.2211022
• Log P: -2.1841102
• 摩尔折射率: 108.0079 cm^3
• 极化性: 41.044647 Å^3
• 极化表面积: 92.77 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: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.39
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 5