2-cyclopropyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 734669
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)CC2CC2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)CC1CC1
• InChI: InChI=1S/C19H32N6O/c1-22-9-11-24(12-10-22)14-17-20-21-19(23(17)2)16-5-7-25(8-6-16)18(26)13-15-3-4-15/h15-16H,3-14H2,1-2H3
• InChIKey: AQZWONIOOHOGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-({5-[1-(cyclopropylacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5063503
• LogD (pH = 7.4): -0.77227426
• Log P: -0.2153344
• 摩尔折射率: 104.458 cm^3
• 极化性: 39.566463 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.31
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5