({4-cyclopropyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 856154
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2ccncc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C19H28N6/c1-23(2)14-18-21-22-19(25(18)17-3-4-17)16-7-11-24(12-8-16)13-15-5-9-20-10-6-15/h5-6,9-10,16-17H,3-4,7-8,11-14H2,1-2H3
• InChIKey: JFFZSLWJJDTFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.038983
• LogD (pH = 7.4): -0.24889839
• Log P: 0.7146192
• 摩尔折射率: 101.8293 cm^3
• 极化性: 38.48872 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -0.8
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6