1-methyl-4-phenyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 527114
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(c(nn(c1=O)C)C1CCN(Cc2sccc2)CC1)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H22N4OS/c1-21-19(24)23(16-6-3-2-4-7-16)18(20-21)15-9-11-22(12-10-15)14-17-8-5-13-25-17/h2-8,13,15H,9-12,14H2,1H3
• InChIKey: CKFKYBZHPITQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-[1-(2-thienylmethyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49162877
• LogD (pH = 7.4): 2.1053646
• Log P: 3.6694324
• 摩尔折射率: 99.9654 cm^3
• 极化性: 38.27014 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.01
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4