N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 427349
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c12c(nc(cc1C(=O)NCCN1C(CO)CCCC1)C)c(cc(c2)C)C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C21H29N3O2/c1-14-10-15(2)20-18(11-14)19(12-16(3)23-20)21(26)22-7-9-24-8-5-4-6-17(24)13-25/h10-12,17,25H,4-9,13H2,1-3H3,(H,22,26)
• InChIKey: ZNLNQEHKZHXHBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.925205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03692445
• LogD (pH = 7.4): 1.7416271
• Log P: 2.6021054
• 摩尔折射率: 104.7519 cm^3
• 极化性: 41.23211 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