1-(oxan-2-ylmethyl)-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 439423
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC1OCCCC1)c1ccccc1
• Canonical SMILES: O=c1n(CC2CCCCO2)nc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C20H28N4O2/c25-20-23(15-18-8-4-5-13-26-18)22-19(14-16-9-11-21-12-10-16)24(20)17-6-2-1-3-7-17/h1-3,6-7,16,18,21H,4-5,8-15H2
• InChIKey: ZITMAYMJIDPGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-2-ylmethyl)-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(oxan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-(piperidin-4-ylmethyl)-2-(tetrahydro-2H-pyran-2-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53077394
• LogD (pH = 7.4): -0.0737815
• Log P: 2.7007892
• 摩尔折射率: 100.599 cm^3
• 极化性: 39.197914 Å^3
• 极化表面积: 57.17 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.09
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5