{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-(2-methylpropyl)piperidin-3-yl}methanol

• ChemBase编号: 614719
• 分子式: C15H26ClN3O
• 平均质量: 299.83944
• 单一同位素质量: 299.17644015
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(CC(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1[nH]nc(c1Cl)C)CC(C)C
• InChI: InChI=1S/C15H26ClN3O/c1-11(2)7-15(10-20)5-4-6-19(9-15)8-13-14(16)12(3)17-18-13/h11,20H,4-10H2,1-3H3,(H,17,18)
• InChIKey: GKKWMIPCNBPFQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-(2-methylpropyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-3-(2-methylpropyl)piperidin-3-yl}methanol
• 别名: {1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-isobutylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.723382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7075545
• LogD (pH = 7.4): 2.1685863
• Log P: 2.3629677
• 摩尔折射率: 84.0989 cm^3
• 极化性: 32.475952 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -2.94
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5