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

• ChemBase编号: 700322
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(nn(c1=O)C)C1CN(CCc2ccccc2)CCC1)c1ccccc1
• Canonical SMILES: O=c1n(C)nc(n1c1ccccc1)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-24-22(27)26(20-12-6-3-7-13-20)21(23-24)19-11-8-15-25(17-19)16-14-18-9-4-2-5-10-18/h2-7,9-10,12-13,19H,8,11,14-17H2,1H3
• InChIKey: KMEQJDHUKCBECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-[1-(2-phenylethyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-[1-(2-phenylethyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-[1-(2-phenylethyl)piperidin-3-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): 1.4124166
• LogD (pH = 7.4): 3.1777835
• Log P: 4.20112
• 摩尔折射率: 107.6765 cm^3
• 极化性: 41.394535 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.83
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5