1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 742862
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C18H32N6O/c1-16(22-12-10-21(2)11-13-22)17-5-8-23(9-6-17)18(25)4-3-7-24-15-19-14-20-24/h14-17H,3-13H2,1-2H3
• InChIKey: OWRSRYPQWSBJHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-methyl-4-(1-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4-piperidinyl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2251205
• LogD (pH = 7.4): -1.8104573
• Log P: 0.10975448
• 摩尔折射率: 112.0281 cm^3
• 极化性: 38.525974 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: -0.54
• LOG S: -2.59
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6