3-(1-methylpiperidin-2-yl)-N-[(6-methylquinolin-5-yl)methyl]propanamide

• ChemBase编号: 768015
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c2c(nccc2)ccc1C)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(NCc1c(C)ccc2c1cccn2)CCC1CCCCN1C
• InChI: InChI=1S/C20H27N3O/c1-15-8-10-19-17(7-5-12-21-19)18(15)14-22-20(24)11-9-16-6-3-4-13-23(16)2/h5,7-8,10,12,16H,3-4,6,9,11,13-14H2,1-2H3,(H,22,24)
• InChIKey: BSYHCAHOKNQFFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-[(6-methylquinolin-5-yl)methyl]propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-[(6-methylquinolin-5-yl)methyl]propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-[(6-methyl-5-quinolinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.899051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49913323
• LogD (pH = 7.4): 0.80534106
• Log P: 2.9162426
• 摩尔折射率: 97.6333 cm^3
• 极化性: 39.172455 Å^3
• 极化表面积: 45.23 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: 2.43
• LOG S: -3.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5