1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 622713
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H26N4O/c1-3-9-22-15(2)16(12-20-22)14-21-10-6-18(23,7-11-21)17-5-4-8-19-13-17/h4-5,8,12-13,23H,3,6-7,9-11,14H2,1-2H3
• InChIKey: IGSVCESAQGJNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.7872305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2565237
• LogD (pH = 7.4): 0.52191764
• Log P: 1.1700233
• 摩尔折射率: 103.996 cm^3
• 极化性: 35.495293 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -0.67
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5