5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 833809
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1(c2ncc(C(=O)N3CCC(Sc4c(C)cccc4)CC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C20H21N5OS/c1-15-4-2-3-5-18(15)27-17-8-10-24(11-9-17)20(26)16-6-7-19(21-12-16)25-13-22-23-14-25/h2-7,12-14,17H,8-11H2,1H3
• InChIKey: XPUYBQGURSWBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-({4-[(2-methylphenyl)thio]piperidin-1-yl}carbonyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1942918
• LogD (pH = 7.4): 2.1946962
• Log P: 2.1947012
• 摩尔折射率: 120.6705 cm^3
• 极化性: 40.68473 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.33
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4