1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 691619
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)Cc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)Cc1cccs1
• InChI: InChI=1S/C15H20N4OS/c1-18-11-16-17-14(18)9-12-4-6-19(7-5-12)15(20)10-13-3-2-8-21-13/h2-3,8,11-12H,4-7,9-10H2,1H3
• InChIKey: NXZBDSIAVZRORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-(thiophen-2-yl)ethanone
• 别名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2-thienylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88946605
• LogD (pH = 7.4): 0.8903959
• Log P: 0.89040774
• 摩尔折射率: 84.7508 cm^3
• 极化性: 31.432095 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.93
• LOG S: -3.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4