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

• ChemBase编号: 684736
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nnc1C1CCN(C2CCN(C(=O)C)CC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1CCN(CC1)C(=O)C)CN(C)C
• InChI: InChI=1S/C19H34N6O/c1-5-25-18(14-22(3)4)20-21-19(25)16-6-10-24(11-7-16)17-8-12-23(13-9-17)15(2)26/h16-17H,5-14H2,1-4H3
• InChIKey: IXZRZLKBNRTADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1-[5-(1'-acetyl-1,4'-bipiperidin-4-yl)-4-ethyl-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): -4.890323
• LogD (pH = 7.4): -2.2492113
• Log P: -0.6472376
• 摩尔折射率: 106.6333 cm^3
• 极化性: 40.215164 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.49
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5