4-ethyl-1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 508967
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(c(nn(c1=O)CCN1CCN(CC1)c1ccccc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN1CCN(CC1)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C21H32N6O/c1-2-26-20(18-7-6-10-22-17-18)23-27(21(26)28)16-13-24-11-14-25(15-12-24)19-8-4-3-5-9-19/h3-5,8-9,18,22H,2,6-7,10-17H2,1H3
• InChIKey: IJEMPGHGBKIDNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4351785
• LogD (pH = 7.4): 0.21494798
• Log P: 2.2606714
• 摩尔折射率: 112.5529 cm^3
• 极化性: 43.03095 Å^3
• 极化表面积: 54.42 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.57
• 极化表面积: 58.33 Å^2
• 可自由旋转的化学键: 6