4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 846545
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(CN2CCC(CC2)OCc2ncccc2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C16H20N4O3/c21-16(22)15-12(9-18-19-15)10-20-7-4-14(5-8-20)23-11-13-3-1-2-6-17-13/h1-3,6,9,14H,4-5,7-8,10-11H2,(H,18,19)(H,21,22)
• InChIKey: JJCVMCWQCLVBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7324266
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9241829
• LogD (pH = 7.4): -1.9771807
• Log P: -1.9214116
• 摩尔折射率: 85.5813 cm^3
• 极化性: 32.57699 Å^3
• 极化表面积: 91.34 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: 6
• 质子供体: 2
• Log P: 0.07
• LOG S: -0.27
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6