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

• ChemBase编号: 844350
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC1OCCC1)c1ccccc1
• Canonical SMILES: O=c1n(CC2CCCO2)nc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C19H26N4O2/c24-19-22(14-17-7-4-12-25-17)21-18(13-15-8-10-20-11-9-15)23(19)16-5-2-1-3-6-16/h1-3,5-6,15,17,20H,4,7-14H2
• InChIKey: GRRQBCOFGXZNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-(piperidin-4-ylmethyl)-2-(tetrahydrofuran-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): -0.97534263
• LogD (pH = 7.4): -0.5183502
• Log P: 2.2562206
• 摩尔折射率: 95.998 cm^3
• 极化性: 37.35773 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: 2.26
• LOG S: -3.62
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5