4-(2-methyl-1H-imidazol-1-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 567816
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCCn1ccnc1C
• InChI: InChI=1S/C20H27N3OS/c1-16-6-3-4-7-19(16)25-18-9-13-23(14-10-18)20(24)8-5-12-22-15-11-21-17(22)2/h3-4,6-7,11,15,18H,5,8-10,12-14H2,1-2H3
• InChIKey: ROCQEKPGFDTTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}butan-1-one
• 别名: 1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5766387
• LogD (pH = 7.4): 2.3444815
• Log P: 2.5895483
• 摩尔折射率: 104.9243 cm^3
• 极化性: 40.36504 Å^3
• 极化表面积: 38.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.48
• 极化表面积: 38.13 Å^2