N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 691650
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C20H27N3O2/c1-14-6-7-19-16(11-14)12-18(15(2)22-19)20(25)21-8-10-23-9-4-3-5-17(23)13-24/h6-7,11-12,17,24H,3-5,8-10,13H2,1-2H3,(H,21,25)
• InChIKey: QHDMJMNONSNCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,6-dimethylquinoline-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.530184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37836564
• LogD (pH = 7.4): 1.3938196
• Log P: 2.088684
• 摩尔折射率: 99.7107 cm^3
• 极化性: 39.464447 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: 3.17
• LOG S: -4.4
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5