4-[(4-methylphenyl)sulfanyl]-1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidine

• ChemBase编号: 383313
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCC(CC1)Sc1ccc(cc1)C
• InChI: InChI=1S/C22H31N5OS/c1-18-5-7-19(8-6-18)29-20-9-13-26(14-10-20)22(28)21-17-27(24-23-21)16-15-25-11-3-2-4-12-25/h5-8,17,20H,2-4,9-16H2,1H3
• InChIKey: WTLAVYXEGZHCSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37417716
• LogD (pH = 7.4): 2.108666
• Log P: 3.3170485
• 摩尔折射率: 131.3988 cm^3
• 极化性: 45.592342 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.58
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6