1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 504709
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)CCn2nccc2)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)CCn1cccn1
• InChI: InChI=1S/C21H24N4O2/c1-16-3-4-17-15-18(5-6-19(17)23-16)21(27)8-13-24(14-9-21)20(26)7-12-25-11-2-10-22-25/h2-6,10-11,15,27H,7-9,12-14H2,1H3
• InChIKey: RORKRYIIMXNGOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 4-(2-methylquinolin-6-yl)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87000793
• LogD (pH = 7.4): 1.009719
• Log P: 1.0118377
• 摩尔折射率: 114.1003 cm^3
• 极化性: 40.933975 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.21
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4