3-(1H-imidazol-1-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 751254
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)CC(n1cncc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CC(n1cncc1)C
• InChI: InChI=1S/C19H25N3OS/c1-15-5-3-4-6-18(15)24-17-7-10-21(11-8-17)19(23)13-16(2)22-12-9-20-14-22/h3-6,9,12,14,16-17H,7-8,10-11,13H2,1-2H3
• InChIKey: WJVOTXDZEXTWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 3-(imidazol-1-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}butan-1-one
• 别名: 1-[3-(1H-imidazol-1-yl)butanoyl]-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0651224
• LogD (pH = 7.4): 2.529681
• Log P: 2.5943975
• 摩尔折射率: 100.1474 cm^3
• 极化性: 38.599907 Å^3
• 极化表面积: 38.13 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: 3.18
• LOG S: -4.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5