1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 775365
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: N1(C(=O)CCn2ncnc2)CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCn1cncn1
• InChI: InChI=1S/C17H22N4OS/c1-14-4-2-3-5-16(14)23-15-6-9-20(10-7-15)17(22)8-11-21-13-18-12-19-21/h2-5,12-13,15H,6-11H2,1H3
• InChIKey: CQJVXINSLHJNTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-[(2-methylphenyl)thio]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8137139
• LogD (pH = 7.4): 1.8139538
• Log P: 1.8139569
• 摩尔折射率: 105.9546 cm^3
• 极化性: 35.86993 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.47
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5