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

• ChemBase编号: 418951
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(CCc3c(C)cccc3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H23N5O/c1-15-5-2-3-7-17(15)9-8-16-6-4-12-24(13-16)20(26)18-10-11-19-21-22-23-25(19)14-18/h2-3,5,7,10-11,14,16H,4,6,8-9,12-13H2,1H3
• InChIKey: RRJIAZCCMLYLKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylphenyl)ethyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• IUPAC传统名: 3-[2-(2-methylphenyl)ethyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• 别名: 6-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}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): 3.8526266
• LogD (pH = 7.4): 3.8526266
• Log P: 3.8526266
• 摩尔折射率: 113.9744 cm^3
• 极化性: 37.810593 Å^3
• 极化表面积: 63.39 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: 2.46
• LOG S: -3.85
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4