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

• ChemBase编号: 547495
• 分子式: C16H31N5
• 平均质量: 293.45084
• 单一同位素质量: 293.25794602
• SMILES: n1nc(cn1CC1CCN(CC1)CCCCC)CN(C)C
• Canonical SMILES: CCCCCN1CCC(CC1)Cn1nnc(c1)CN(C)C
• InChI: InChI=1S/C16H31N5/c1-4-5-6-9-20-10-7-15(8-11-20)12-21-14-16(17-18-21)13-19(2)3/h14-15H,4-13H2,1-3H3
• InChIKey: FNIBDUUMEVLTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({1-[(1-pentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine
• IUPAC传统名: dimethyl({1-[(1-pentylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methyl)amine
• 别名: N,N-dimethyl-1-{1-[(1-pentylpiperidin-4-yl)methyl]-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): -2.510506
• LogD (pH = 7.4): -0.14539286
• Log P: 2.2989733
• 摩尔折射率: 100.0826 cm^3
• 极化性: 34.285313 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.12
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8