6-ethyl-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methylquinoline-4-carboxamide

• ChemBase编号: 704537
• 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)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C21H29N3O2/c1-3-16-6-7-20-18(12-16)19(11-15(2)23-20)21(26)22-8-10-24-9-4-5-17(13-24)14-25/h6-7,11-12,17,25H,3-5,8-10,13-14H2,1-2H3,(H,22,26)
• InChIKey: ICQAPAQQFIHCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-{2-[3-(hydroxymethyl)-1-piperidinyl]ethyl}-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.99422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52196187
• LogD (pH = 7.4): 1.2564402
• Log P: 2.1334386
• 摩尔折射率: 104.6507 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: 2.07
• LOG S: -3.56
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6