N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 695014
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C19H22N6O/c1-14-3-2-9-24(13-14)17-6-4-15(5-7-17)12-20-19(26)16-8-10-25-18(11-16)21-22-23-25/h4-8,10-11,14H,2-3,9,12-13H2,1H3,(H,20,26)
• InChIKey: DHYQGJCZADLHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[4-(3-methylpiperidin-1-yl)benzyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.497435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5954647
• LogD (pH = 7.4): 2.9189305
• Log P: 2.9251049
• 摩尔折射率: 113.7807 cm^3
• 极化性: 37.267376 Å^3
• 极化表面积: 75.42 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: 1
• Log P: 2.3
• LOG S: -3.72
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4