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

• ChemBase编号: 551864
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2c(ncs2)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C18H28N6OS/c1-13-15(26-12-19-13)5-6-17(25)24-9-7-14(8-10-24)18-21-20-16(23(18)4)11-22(2)3/h12,14H,5-11H2,1-4H3
• InChIKey: CBYHRQUMYMXQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.86856705
• LogD (pH = 7.4): 0.11931565
• Log P: 0.17065917
• 摩尔折射率: 105.4945 cm^3
• 极化性: 39.44085 Å^3
• 极化表面积: 67.15 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: 0.53
• LOG S: -2.4
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6