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

• ChemBase编号: 727960
• 分子式: C15H29N5
• 平均质量: 279.42426
• 单一同位素质量: 279.24229595
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(CC1)CC(CC)C
• Canonical SMILES: CCC(CN1CCC(CC1)n1nnc(c1)CN(C)C)C
• InChI: InChI=1S/C15H29N5/c1-5-13(2)10-19-8-6-15(7-9-19)20-12-14(16-17-20)11-18(3)4/h12-13,15H,5-11H2,1-4H3
• InChIKey: CELOFWTYEGOBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({1-[1-(2-methylbutyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine
• IUPAC传统名: dimethyl({1-[1-(2-methylbutyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)amine
• 别名: N,N-dimethyl-1-{1-[1-(2-methylbutyl)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): -3.032329
• LogD (pH = 7.4): -0.7155189
• Log P: 1.7587767
• 摩尔折射率: 95.1352 cm^3
• 极化性: 32.441654 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.38
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6