1-[2-(pyridin-2-yl)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 859647
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(C(=O)Cc2ccc(n3nnnc3)cc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H20N6O/c26-19(13-15-7-9-16(10-8-15)25-14-21-22-23-25)24-12-4-2-6-18(24)17-5-1-3-11-20-17/h1,3,5,7-11,14,18H,2,4,6,12-13H2
• InChIKey: LEDCEFBCKCQVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[2-(pyridin-2-yl)piperidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: 2-(1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9251494
• LogD (pH = 7.4): 1.9392401
• Log P: 1.939423
• 摩尔折射率: 99.7369 cm^3
• 极化性: 37.717625 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.65
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4