N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 732646
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c12c(c(C(=O)NCCN3CC(C(=O)N)CCC3)cc(n1)C)ccc(c2)F
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C19H23FN4O2/c1-12-9-16(15-5-4-14(20)10-17(15)23-12)19(26)22-6-8-24-7-2-3-13(11-24)18(21)25/h4-5,9-10,13H,2-3,6-8,11H2,1H3,(H2,21,25)(H,22,26)
• InChIKey: FDBKXVDNQQLTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)-1-piperidinyl]ethyl}-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.000035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.832769
• LogD (pH = 7.4): -0.062546775
• Log P: 0.92000896
• 摩尔折射率: 96.8315 cm^3
• 极化性: 37.93983 Å^3
• 极化表面积: 88.32 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: 0.55
• LOG S: -2.28
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5