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

• ChemBase编号: 556383
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1c(n(nc1c1cc(C(N(C)C)C)ccc1)C)N1CCCCC1
• Canonical SMILES: CN(C(c1cccc(c1)c1nn(c(n1)N1CCCCC1)C)C)C
• InChI: InChI=1S/C18H27N5/c1-14(21(2)3)15-9-8-10-16(13-15)17-19-18(22(4)20-17)23-11-6-5-7-12-23/h8-10,13-14H,5-7,11-12H2,1-4H3
• InChIKey: KKTBZWZTXDQCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(1-{3-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]phenyl}ethyl)amine
• IUPAC传统名: dimethyl(1-{3-[1-methyl-5-(piperidin-1-yl)-1,2,4-triazol-3-yl]phenyl}ethyl)amine
• 别名: N,N-dimethyl-1-[3-(1-methyl-5-piperidin-1-yl-1H-1,2,4-triazol-3-yl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69647384
• LogD (pH = 7.4): 2.274077
• Log P: 4.056506
• 摩尔折射率: 118.552 cm^3
• 极化性: 36.805134 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.6
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4