4-phenyl-3-(piperidin-3-yl)-1-(quinolin-8-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 479609
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n1(c(nn(c1=O)Cc1c2ncccc2ccc1)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(nc(n1c1ccccc1)C1CCCNC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C23H23N5O/c29-23-27(16-19-8-4-7-17-9-6-14-25-21(17)19)26-22(18-10-5-13-24-15-18)28(23)20-11-2-1-3-12-20/h1-4,6-9,11-12,14,18,24H,5,10,13,15-16H2
• InChIKey: LYTRCWIAXVAORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-3-yl)-1-(quinolin-8-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-(piperidin-3-yl)-2-(quinolin-8-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-(3-piperidinyl)-2-(8-quinolinylmethyl)-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): 0.5486369
• LogD (pH = 7.4): 1.803075
• Log P: 3.6870654
• 摩尔折射率: 111.5481 cm^3
• 极化性: 44.4164 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: 1.63
• LOG S: -3.4
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4