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

• ChemBase编号: 667669
• 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)Cc1nccs1)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(Cc2nccs2)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C17H19N5OS/c23-17-21(12-15-19-9-10-24-15)20-16(13-5-4-8-18-11-13)22(17)14-6-2-1-3-7-14/h1-3,6-7,9-10,13,18H,4-5,8,11-12H2
• InChIKey: UJZAIXJCTXHTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-3-yl)-1-(1,3-thiazol-2-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-2-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-(3-piperidinyl)-2-(1,3-thiazol-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): -0.8758867
• LogD (pH = 7.4): 0.37739435
• Log P: 2.26137
• 摩尔折射率: 92.1622 cm^3
• 极化性: 35.569366 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: 1.01
• LOG S: -2.55
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4