2,6-dimethyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]quinoline-3-carboxamide

• ChemBase编号: 383707
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCCC(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C21H27N3O2/c1-14-7-10-24(11-8-14)20(25)6-9-22-21(26)18-13-17-12-15(2)4-5-19(17)23-16(18)3/h4-5,12-14H,6-11H2,1-3H3,(H,22,26)
• InChIKey: ZCENBPSNZYGBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]quinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]quinoline-3-carboxamide
• 别名: 2,6-dimethyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.672765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3270779
• LogD (pH = 7.4): 2.3425975
• Log P: 2.3427992
• 摩尔折射率: 102.6773 cm^3
• 极化性: 40.362576 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.65
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4