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

• ChemBase编号: 784752
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(nn(c1=O)Cc1ncccc1)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(Cc2ccccn2)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C19H21N5O/c25-19-23(14-16-8-4-5-12-21-16)22-18(15-7-6-11-20-13-15)24(19)17-9-2-1-3-10-17/h1-5,8-10,12,15,20H,6-7,11,13-14H2
• InChIKey: XKEKQIKCOYGOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-3-yl)-1-(pyridin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-(piperidin-3-yl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-(3-piperidinyl)-2-(2-pyridinylmethyl)-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): -0.7438749
• LogD (pH = 7.4): 0.50923675
• Log P: 2.3932102
• 摩尔折射率: 94.9477 cm^3
• 极化性: 36.876278 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -1.89
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4