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

• ChemBase编号: 545237
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C21H29N3O2/c1-3-16-7-8-20-18(13-16)19(12-15(2)23-20)21(26)22-9-11-24-10-5-4-6-17(24)14-25/h7-8,12-13,17,25H,3-6,9-11,14H2,1-2H3,(H,22,26)
• InChIKey: VIRLLAVPLWATCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.849346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09574104
• LogD (pH = 7.4): 1.6826304
• Log P: 2.5332527
• 摩尔折射率: 104.3117 cm^3
• 极化性: 41.31009 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.33
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6