4-(1H-imidazol-1-ylmethyl)-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]piperidin-4-ol

• ChemBase编号: 835470
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc2c(c(c1)C)ccc(c2)SC)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C20H24N4OS/c1-15-11-19(22-18-12-16(26-2)3-4-17(15)18)24-8-5-20(25,6-9-24)13-23-10-7-21-14-23/h3-4,7,10-12,14,25H,5-6,8-9,13H2,1-2H3
• InChIKey: YWRSDQKNXANCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[4-methyl-7-(methylthio)quinolin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8319285
• LogD (pH = 7.4): 3.0308678
• Log P: 3.1237955
• 摩尔折射率: 108.0759 cm^3
• 极化性: 42.00131 Å^3
• 极化表面积: 54.18 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.41
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4