7-fluoro-1-[2-(piperidin-1-yl)ethyl]-3-({[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 773823
• 分子式: C24H32FN5O
• 平均质量: 425.5421832
• 单一同位素质量: 425.25908889
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCc1c(n(nc1C)C)C)CCN1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)n(CCN1CCCCC1)c(=O)c(c2)CNCc1c(C)nn(c1C)C
• InChI: InChI=1S/C24H32FN5O/c1-17-22(18(2)28(3)27-17)16-26-15-20-13-19-7-8-21(25)14-23(19)30(24(20)31)12-11-29-9-5-4-6-10-29/h7-8,13-14,26H,4-6,9-12,15-16H2,1-3H3
• InChIKey: MWSQZXDGWKGHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-[2-(piperidin-1-yl)ethyl]-3-({[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-1-[2-(piperidin-1-yl)ethyl]-3-({[(trimethylpyrazol-4-yl)methyl]amino}methyl)quinolin-2-one
• 别名: 7-fluoro-1-[2-(1-piperidinyl)ethyl]-3-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3906991
• LogD (pH = 7.4): 1.0927683
• Log P: 2.3966637
• 摩尔折射率: 134.5937 cm^3
• 极化性: 46.38399 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.28
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 7