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

• ChemBase编号: 406545
• 分子式: C16H31N5
• 平均质量: 293.45084
• 单一同位素质量: 293.25794602
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(CC1)CC(CCC)C
• Canonical SMILES: CCCC(CN1CCC(CC1)n1nnc(c1)CN(C)C)C
• InChI: InChI=1S/C16H31N5/c1-5-6-14(2)11-20-9-7-16(8-10-20)21-13-15(17-18-21)12-19(3)4/h13-14,16H,5-12H2,1-4H3
• InChIKey: RDYTUHYHLNWQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({1-[1-(2-methylpentyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine
• IUPAC传统名: dimethyl({1-[1-(2-methylpentyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)amine
• 别名: N,N-dimethyl-1-{1-[1-(2-methylpentyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5918052
• LogD (pH = 7.4): -0.2915563
• Log P: 2.2033453
• 摩尔折射率: 99.7362 cm^3
• 极化性: 34.28517 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.94
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7