N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 416415
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c12c(c(C(=O)NCCN3C(CO)CCCC3)cc(n1)C)ccc(c2C)C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C21H29N3O2/c1-14-7-8-18-19(12-15(2)23-20(18)16(14)3)21(26)22-9-11-24-10-5-4-6-17(24)13-25/h7-8,12,17,25H,4-6,9-11,13H2,1-3H3,(H,22,26)
• InChIKey: JRFOETNIHUZHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-2,7,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.898615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.040490456
• LogD (pH = 7.4): 1.7416376
• Log P: 2.6021054
• 摩尔折射率: 104.7519 cm^3
• 极化性: 41.231907 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: 2.9
• LOG S: -4.27
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5