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

• ChemBase编号: 583928
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1(c(nn(c1=O)Cc1ncsc1)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(Cc2cscn2)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C17H19N5OS/c23-17-21(10-14-11-24-12-19-14)20-16(13-5-4-8-18-9-13)22(17)15-6-2-1-3-7-15/h1-3,6-7,11-13,18H,4-5,8-10H2
• InChIKey: XVVMCCDLYBPFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-3-yl)-1-(1,3-thiazol-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-(piperidin-3-yl)-2-(1,3-thiazol-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-(3-piperidinyl)-2-(1,3-thiazol-4-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): -0.86712545
• LogD (pH = 7.4): 0.38570553
• Log P: 2.2696753
• 摩尔折射率: 92.313 cm^3
• 极化性: 35.566574 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: -0.02
• LOG S: -2.98
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4