1-{[5-(1-cyclopropanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 684824
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CC2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C18H30N6O/c1-21-9-11-23(12-10-21)13-16-19-20-17(22(16)2)14-5-7-24(8-6-14)18(25)15-3-4-15/h14-15H,3-13H2,1-2H3
• InChIKey: PBINPLVWNKKOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-cyclopropanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[5-(1-cyclopropanecarbonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• 别名: 1-({5-[1-(cyclopropylcarbonyl)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): -2.6949518
• LogD (pH = 7.4): -0.96087575
• Log P: -0.40393588
• 摩尔折射率: 99.8829 cm^3
• 极化性: 37.727543 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.75
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4