2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methyl-7-(methylsulfanyl)quinoline

• ChemBase编号: 857969
• 分子式: C23H28N4S
• 平均质量: 392.56022
• 单一同位素质量: 392.20346792
• SMILES: n1(c(ncc1)C1CCN(c2nc3c(c(c2)C)ccc(c3)SC)CC1)CC1CC1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C23H28N4S/c1-16-13-22(25-21-14-19(28-2)5-6-20(16)21)26-10-7-18(8-11-26)23-24-9-12-27(23)15-17-3-4-17/h5-6,9,12-14,17-18H,3-4,7-8,10-11,15H2,1-2H3
• InChIKey: YAQKGIKKQDBCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methyl-7-(methylsulfanyl)quinoline
• IUPAC传统名: 2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-4-methyl-7-(methylsulfanyl)quinoline
• 别名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methyl-7-(methylthio)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5360746
• LogD (pH = 7.4): 5.089378
• Log P: 5.2535906
• 摩尔折射率: 118.5519 cm^3
• 极化性: 46.12748 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.66
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5