N-(2-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-3-yl}ethyl)acetamide

• ChemBase编号: 556391
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN1CC(CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC1CCCN(C1)Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C20H27N3O2/c1-14-5-6-17-11-18(20(25)22-19(17)10-14)13-23-9-3-4-16(12-23)7-8-21-15(2)24/h5-6,10-11,16H,3-4,7-9,12-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: FTYMIABBLGUJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-3-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-3-yl}ethyl)acetamide
• 别名: N-(2-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.70558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5704476
• LogD (pH = 7.4): 0.72330505
• Log P: 2.626155
• 摩尔折射率: 100.1022 cm^3
• 极化性: 39.744595 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.8
• LOG S: -3.23
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5