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

• ChemBase编号: 760579
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: n1(cnnc1)CCN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(CC1CCCN(C1)CCc1ccccc1C)CCn1cnnc1
• InChI: InChI=1S/C20H31N5/c1-18-6-3-4-8-20(18)9-11-24-10-5-7-19(15-24)14-23(2)12-13-25-16-21-22-17-25/h3-4,6,8,16-17,19H,5,7,9-15H2,1-2H3
• InChIKey: CFKLYILLCABKBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4372807
• LogD (pH = 7.4): -0.87316626
• Log P: 2.192164
• 摩尔折射率: 106.7239 cm^3
• 极化性: 40.06164 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: 2.53
• LOG S: -2.84
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8