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

• ChemBase编号: 573271
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(c(=O)n(nc1C1CCN(CC1)CCCC1CCCC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)CCCC1CCCC1
• InChI: InChI=1S/C18H32N4O/c1-3-22-17(19-20(2)18(22)23)16-10-13-21(14-11-16)12-6-9-15-7-4-5-8-15/h15-16H,3-14H2,1-2H3
• InChIKey: UHADFNAZXNUJPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16081148
• LogD (pH = 7.4): 1.1603839
• Log P: 3.2118256
• 摩尔折射率: 93.8569 cm^3
• 极化性: 36.292763 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.42
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6