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

• ChemBase编号: 340005
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(c(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C20H31N5O3/c26-19(25-7-1-2-8-25)15-3-11-24(12-4-15)17-5-9-23(10-6-17)14-16-13-21-22-18(16)20(27)28/h13,15,17H,1-12,14H2,(H,21,22)(H,27,28)
• InChIKey: NVHWPADOQKTKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7756987
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3595607
• LogD (pH = 7.4): -2.3760018
• Log P: -2.346354
• 摩尔折射率: 108.1619 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: 0.36
• LOG S: -2.35
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 5