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

• ChemBase编号: 391181
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C23H26N4OS/c1-18-7-9-20(10-8-18)29-21-12-14-26(15-13-21)23(28)22-17-27(25-24-22)16-11-19-5-3-2-4-6-19/h2-10,17,21H,11-16H2,1H3
• InChIKey: ZDKPVDVENRCZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)sulfanyl]-1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 4-[(4-methylphenyl)sulfanyl]-1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: 4-[(4-methylphenyl)thio]-1-{[1-(2-phenylethyl)-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): 4.461172
• LogD (pH = 7.4): 4.461172
• Log P: 4.461172
• 摩尔折射率: 130.6053 cm^3
• 极化性: 45.103954 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -6.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6