1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 632028
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CN2CCCC2)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)CN1CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-16-4-5-17-14-18(6-7-19(17)22-16)21(26)8-12-24(13-9-21)20(25)15-23-10-2-3-11-23/h4-7,14,26H,2-3,8-13,15H2,1H3
• InChIKey: AUEHWJOXONOJCK-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]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 4-(2-methylquinolin-6-yl)-1-(pyrrolidin-1-ylacetyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6946734
• LogD (pH = 7.4): 0.2144366
• Log P: 0.96968603
• 摩尔折射率: 101.9686 cm^3
• 极化性: 40.865818 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.0
• LOG S: -3.48
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3