N-[2-(3-phenylpiperidin-1-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 603909
• 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)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c26-19(16-8-11-25-18(13-16)21-22-23-25)20-9-12-24-10-4-7-17(14-24)15-5-2-1-3-6-15/h1-3,5-6,8,11,13,17H,4,7,9-10,12,14H2,(H,20,26)
• InChIKey: LKNBAMIGPOTSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(3-phenylpiperidin-1-yl)ethyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.446766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31799573
• LogD (pH = 7.4): 1.4541771
• Log P: 2.2450364
• 摩尔折射率: 112.8536 cm^3
• 极化性: 37.57623 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.87
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5