4-[(4-methylphenyl)sulfanyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine

• ChemBase编号: 498401
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n12c(nnn1)ccc(C(=O)N1CCC(Sc3ccc(cc3)C)CC1)c2
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C18H19N5OS/c1-13-2-5-15(6-3-13)25-16-8-10-22(11-9-16)18(24)14-4-7-17-19-20-21-23(17)12-14/h2-7,12,16H,8-11H2,1H3
• InChIKey: WFOXTFDTMPHMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)sulfanyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• IUPAC传统名: 4-[(4-methylphenyl)sulfanyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• 别名: 6-({4-[(4-methylphenyl)thio]piperidin-1-yl}carbonyl)tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8448899
• LogD (pH = 7.4): 2.84489
• Log P: 2.84489
• 摩尔折射率: 112.4421 cm^3
• 极化性: 37.254177 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.27
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3