3-{1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperidin-3-yl}-N,N-dimethylpropanamide

• ChemBase编号: 748623
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCCC(C1)CCC(=O)N(C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15-6-4-8-17-12-18(14-25)21(22-20(15)17)24-11-5-7-16(13-24)9-10-19(26)23(2)3/h4,6,8,12,16,25H,5,7,9-11,13-14H2,1-3H3
• InChIKey: GYCYFXJWIWJNEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperidin-3-yl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperidin-3-yl}-N,N-dimethylpropanamide
• 别名: 3-{1-[3-(hydroxymethyl)-8-methyl-2-quinolinyl]-3-piperidinyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.685849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7418106
• LogD (pH = 7.4): 2.9995527
• Log P: 3.0041175
• 摩尔折射率: 105.6751 cm^3
• 极化性: 41.202526 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 0.65
• LOG S: -2.35
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5