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

• ChemBase编号: 357923
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2cnccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C19H28N6/c1-23(2)14-18-21-22-19(25(18)17-5-6-17)16-7-10-24(11-8-16)13-15-4-3-9-20-12-15/h3-4,9,12,16-17H,5-8,10-11,13-14H2,1-2H3
• InChIKey: CORVUHXZAACMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(pyridin-3-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): -2.9561048
• LogD (pH = 7.4): -0.16766742
• Log P: 0.7146192
• 摩尔折射率: 101.8293 cm^3
• 极化性: 38.488976 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