1-(1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 540979
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)N1CCC(CC1)O)C
• InChI: InChI=1S/C17H30N4O2/c1-14-15(13-21(18-14)10-11-22)12-19-6-2-16(3-7-19)20-8-4-17(23)5-9-20/h13,16-17,22-23H,2-12H2,1H3
• InChIKey: COUNPNQXONKDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.97492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.3378816
• LogD (pH = 7.4): -3.2038395
• Log P: -0.87136346
• 摩尔折射率: 103.5633 cm^3
• 极化性: 35.591312 Å^3
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: 0.06
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 5