1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 863075
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c([nH]nc1C)C)CN1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H26N4O/c1-14-4-5-17-12-18(6-7-20(17)22-14)21(26)8-10-25(11-9-21)13-19-15(2)23-24-16(19)3/h4-7,12,26H,8-11,13H2,1-3H3,(H,23,24)
• InChIKey: KSEJVDAULLDTKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.92749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1153374
• LogD (pH = 7.4): 0.7373168
• Log P: 1.8050843
• 摩尔折射率: 104.7686 cm^3
• 极化性: 41.11735 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.1
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3