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

• ChemBase编号: 636947
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1(c(nnc1C1CCN(c2ccncc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C16H24N6/c1-20(2)12-15-18-19-16(21(15)3)13-6-10-22(11-7-13)14-4-8-17-9-5-14/h4-5,8-9,13H,6-7,10-12H2,1-3H3
• InChIKey: RFAQQAPIRLUETJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6685146
• LogD (pH = 7.4): -0.48463166
• Log P: 0.41570175
• 摩尔折射率: 90.504 cm^3
• 极化性: 33.304058 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -0.96
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4