3-[(2-ethylpiperidin-1-yl)methyl]-7-fluoro-1-(pyridin-4-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 656710
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN1C(CC)CCCC1)Cc1ccncc1
• Canonical SMILES: CCC1CCCCN1Cc1cc2ccc(cc2n(c1=O)Cc1ccncc1)F
• InChI: InChI=1S/C23H26FN3O/c1-2-21-5-3-4-12-26(21)16-19-13-18-6-7-20(24)14-22(18)27(23(19)28)15-17-8-10-25-11-9-17/h6-11,13-14,21H,2-5,12,15-16H2,1H3
• InChIKey: FDHFUWIKZYYPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethylpiperidin-1-yl)methyl]-7-fluoro-1-(pyridin-4-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(2-ethylpiperidin-1-yl)methyl]-7-fluoro-1-(pyridin-4-ylmethyl)quinolin-2-one
• 别名: 3-[(2-ethyl-1-piperidinyl)methyl]-7-fluoro-1-(4-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36622435
• LogD (pH = 7.4): 2.0054123
• Log P: 3.7237005
• 摩尔折射率: 110.0106 cm^3
• 极化性: 41.86156 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -2.94
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4