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

• ChemBase编号: 365823
• 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)Cc1nc2c(cc1)cccc2)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(Cc2ccc3c(n2)cccc3)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C23H23N5O/c29-23-27(16-19-13-12-17-7-4-5-11-21(17)25-19)26-22(18-8-6-14-24-15-18)28(23)20-9-2-1-3-10-20/h1-5,7,9-13,18,24H,6,8,14-16H2
• InChIKey: QJRHKBIHVQHKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-3-yl)-1-(quinolin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-(piperidin-3-yl)-2-(quinolin-2-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-(3-piperidinyl)-2-(2-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): 0.63263226
• LogD (pH = 7.4): 1.8845787
• Log P: 3.7685373
• 摩尔折射率: 111.0259 cm^3
• 极化性: 44.416508 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