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

• ChemBase编号: 654740
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nnc1C1CCN(C(=O)CCCC)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CCCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C19H34N6O/c1-4-5-6-18(26)25-9-7-16(8-10-25)19-21-20-17(23(19)3)15-24-13-11-22(2)12-14-24/h16H,4-15H2,1-3H3
• InChIKey: XIJSINVIIWSXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pentan-1-one
• IUPAC传统名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pentan-1-one
• 别名: 1-methyl-4-{[4-methyl-5-(1-pentanoylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8850747
• LogD (pH = 7.4): -0.15099877
• Log P: 0.40594107
• 摩尔折射率: 106.3126 cm^3
• 极化性: 40.29201 Å^3
• 极化表面积: 57.5 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: 0.89
• LOG S: -2.6
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6