1-{4-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 509416
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: n1(c(nnc1C1CCN(Cc2cc(sc2)C(=O)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C18H27N5OS/c1-13(24)16-9-14(12-25-16)10-23-7-5-15(6-8-23)18-20-19-17(22(18)4)11-21(2)3/h9,12,15H,5-8,10-11H2,1-4H3
• InChIKey: HWNVHMRVNSOEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8706343
• LogD (pH = 7.4): 0.65663874
• Log P: 0.937256
• 摩尔折射率: 104.0677 cm^3
• 极化性: 38.844067 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6