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

• ChemBase编号: 532761
• 分子式: C24H28N4OS
• 平均质量: 420.57032
• 单一同位素质量: 420.19838254
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C24H28N4OS/c1-19-8-5-6-12-23(19)30-21-13-16-27(17-14-21)24(29)22-18-28(26-25-22)15-7-11-20-9-3-2-4-10-20/h2-6,8-10,12,18,21H,7,11,13-17H2,1H3
• InChIKey: QNZYTAFLVJFDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)sulfanyl]-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 4-[(2-methylphenyl)sulfanyl]-1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: 4-[(2-methylphenyl)thio]-1-{[1-(3-phenylpropyl)-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): 4.9057407
• LogD (pH = 7.4): 4.9057407
• Log P: 4.9057407
• 摩尔折射率: 135.2063 cm^3
• 极化性: 46.9493 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -6.81
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7