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

• ChemBase编号: 789521
• 分子式: C21H21N5OS
• 平均质量: 391.48934
• 单一同位素质量: 391.14668132
• SMILES: n1(c(nn(c1=O)Cc1nc2c(s1)cccc2)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(Cc2nc3c(s2)cccc3)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C21H21N5OS/c27-21-25(14-19-23-17-10-4-5-11-18(17)28-19)24-20(15-7-6-12-22-13-15)26(21)16-8-2-1-3-9-16/h1-5,8-11,15,22H,6-7,12-14H2
• InChIKey: DTUMFPXWQXPYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzothiazol-2-ylmethyl)-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(1,3-benzothiazol-2-ylmethyl)-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(1,3-benzothiazol-2-ylmethyl)-4-phenyl-5-(3-piperidinyl)-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): 0.6068402
• LogD (pH = 7.4): 1.8588439
• Log P: 3.742803
• 摩尔折射率: 108.0245 cm^3
• 极化性: 43.073246 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: 2.31
• LOG S: -4.03
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4