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

• ChemBase编号: 761315
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)C(CCC)C)CC1)C)Cc1ccccc1
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-4-8-16(2)20(26)24-13-11-18(12-14-24)19-22-23(3)21(27)25(19)15-17-9-6-5-7-10-17/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3
• InChIKey: ZJKMYHWYERWOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-methyl-3-[1-(2-methylpentanoyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-methyl-5-[1-(2-methylpentanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-methyl-5-[1-(2-methylpentanoyl)piperidin-4-yl]-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): 3.4581456
• LogD (pH = 7.4): 3.4581463
• Log P: 3.4581463
• 摩尔折射率: 105.9725 cm^3
• 极化性: 40.77264 Å^3
• 极化表面积: 56.22 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: 1.7
• LOG S: -3.35
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6