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

• ChemBase编号: 501306
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: n1(c(nnc1C1CCN(C(=O)CCn2ncnc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCn1cncn1)C
• InChI: InChI=1S/C16H26N8O/c1-21(2)10-14-19-20-16(22(14)3)13-4-7-23(8-5-13)15(25)6-9-24-12-17-11-18-24/h11-13H,4-10H2,1-3H3
• InChIKey: XOOSMGOENKFXDT-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-(1H-1,2,4-triazol-1-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-(1,2,4-triazol-1-yl)propan-1-one
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4170594
• LogD (pH = 7.4): -1.4292661
• Log P: -1.3779237
• 摩尔折射率: 108.7094 cm^3
• 极化性: 35.84894 Å^3
• 极化表面积: 84.97 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: 6
• 质子供体: 0
• Log P: -1.14
• LOG S: -2.06
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6