1-{2-[3-(methanesulfonylmethyl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 428109
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C18H23N3O4S/c1-13-18(23)21(16-8-4-3-7-15(16)19-13)11-17(22)20-9-5-6-14(10-20)12-26(2,24)25/h3-4,7-8,14H,5-6,9-12H2,1-2H3
• InChIKey: ATVZEIBXVCRWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(methanesulfonylmethyl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-{2-[3-(methanesulfonylmethyl)piperidin-1-yl]-2-oxoethyl}-3-methylquinoxalin-2-one
• 别名: 3-methyl-1-(2-{3-[(methylsulfonyl)methyl]piperidin-1-yl}-2-oxoethyl)quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.264592
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5985902
• LogD (pH = 7.4): -0.59857446
• Log P: -0.5985742
• 摩尔折射率: 100.4029 cm^3
• 极化性: 38.309246 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.85
• 极化表面积: 89.34 Å^2
• 可自由旋转的化学键: 4