4-[(3-methylphenyl)sulfanyl]-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine

• ChemBase编号: 699289
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H22N4OS/c1-16-6-5-9-19(14-16)27-18-10-12-24(13-11-18)21(26)20-15-25(23-22-20)17-7-3-2-4-8-17/h2-9,14-15,18H,10-13H2,1H3
• InChIKey: KHTPLYKSVWQDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)sulfanyl]-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[(3-methylphenyl)sulfanyl]-1-(1-phenyl-1,2,3-triazole-4-carbonyl)piperidine
• 别名: 4-[(3-methylphenyl)thio]-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.105996
• LogD (pH = 7.4): 4.105996
• Log P: 4.105996
• 摩尔折射率: 110.696 cm^3
• 极化性: 42.255684 Å^3
• 极化表面积: 51.02 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: 3.24
• LOG S: -4.73
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4