({5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 772037
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)C)CC2)c(nc(s1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C17H26N6OS/c1-11-15(25-12(2)18-11)17(24)23-8-6-13(7-9-23)16-20-19-14(22(16)5)10-21(3)4/h13H,6-10H2,1-5H3
• InChIKey: AEDCANNVRGWYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1699926
• LogD (pH = 7.4): -0.18235059
• Log P: -0.13101014
• 摩尔折射率: 101.1288 cm^3
• 极化性: 37.33571 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.88
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4