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

• ChemBase编号: 437212
• 分子式: C16H30N6
• 平均质量: 306.4496
• 单一同位素质量: 306.25319499
• SMILES: n1(c(nnc1CN(C)C)C1CN(C2CCNCC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C1CCNCC1)C
• InChI: InChI=1S/C16H30N6/c1-20(2)12-15-18-19-16(21(15)3)13-5-4-10-22(11-13)14-6-8-17-9-7-14/h13-14,17H,4-12H2,1-3H3
• InChIKey: ITJKWRMSPORZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(piperidin-4-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(piperidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: 1-[5-(1,4'-bipiperidin-3-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: 1
• LogD (pH = 5.5): -6.8366885
• LogD (pH = 7.4): -3.6555917
• Log P: -0.45808038
• 摩尔折射率: 92.1648 cm^3
• 极化性: 35.005604 Å^3
• 极化表面积: 49.22 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: 1
• Log P: 0.47
• LOG S: -0.83
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4