N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 686947
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C20H27N3O2/c1-14-6-5-8-17-18(12-15(2)22-19(14)17)20(25)21-9-11-23-10-4-3-7-16(23)13-24/h5-6,8,12,16,24H,3-4,7,9-11,13H2,1-2H3,(H,21,25)
• InChIKey: RTTSYBSMZDVSLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,8-dimethylquinoline-4-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.876596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54190415
• LogD (pH = 7.4): 1.2355375
• Log P: 2.088684
• 摩尔折射率: 99.7107 cm^3
• 极化性: 39.467564 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: 2.44
• LOG S: -3.77
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5