4-[(2-methylphenyl)sulfanyl]-1-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}piperidine

• ChemBase编号: 854417
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c12n(ccc(C(=O)N3CCC(Sc4c(C)cccc4)CC3)c1)cnn2
• Canonical SMILES: O=C(c1ccn2c(c1)nnc2)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H20N4OS/c1-14-4-2-3-5-17(14)25-16-7-10-22(11-8-16)19(24)15-6-9-23-13-20-21-18(23)12-15/h2-6,9,12-13,16H,7-8,10-11H2,1H3
• InChIKey: DATZDADONLYESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)sulfanyl]-1-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}piperidine
• IUPAC传统名: 4-[(2-methylphenyl)sulfanyl]-1-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}piperidine
• 别名: 7-({4-[(2-methylphenyl)thio]piperidin-1-yl}carbonyl)[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8407754
• LogD (pH = 7.4): 1.8410517
• Log P: 1.8410553
• 摩尔折射率: 104.4439 cm^3
• 极化性: 38.124264 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.58
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3