1-methyl-3-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 755934
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: Cn1c(=O)c(CN2CCN(CC2)C2CCOCC2)cc2c1cccc2
• InChI: InChI=1S/C20H27N3O2/c1-21-19-5-3-2-4-16(19)14-17(20(21)24)15-22-8-10-23(11-9-22)18-6-12-25-13-7-18/h2-5,14,18H,6-13,15H2,1H3
• InChIKey: RDHLKTUYFMSCTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{[4-(oxan-4-yl)piperazin-1-yl]methyl}quinolin-2-one
• 别名: 1-methyl-3-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1012914
• LogD (pH = 7.4): -0.5004612
• Log P: 1.09304
• 摩尔折射率: 100.7793 cm^3
• 极化性: 38.697163 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.26
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3