1-(2-{1-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 348684
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c1(nc2c(c(c1)C)cc(SC)cc2)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: CSc1ccc2c(c1)c(C)cc(n2)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C22H29N3OS/c1-16-14-21(23-20-6-5-18(27-2)15-19(16)20)24-11-7-17(8-12-24)9-13-25-10-3-4-22(25)26/h5-6,14-15,17H,3-4,7-13H2,1-2H3
• InChIKey: QJZIQDNSABEKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[4-methyl-6-(methylthio)-2-quinolinyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2530024
• LogD (pH = 7.4): 4.2253156
• Log P: 4.2829595
• 摩尔折射率: 114.6351 cm^3
• 极化性: 44.75429 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: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5