2-phenyl-1-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-3-yl)ethan-1-one

• ChemBase编号: 325423
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(C(=O)Cc3ccccc3)CCC1)c2
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc2n(c1)nnn2)Cc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c25-17(11-14-5-2-1-3-6-14)15-7-4-10-23(12-15)19(26)16-8-9-18-20-21-22-24(18)13-16/h1-3,5-6,8-9,13,15H,4,7,10-12H2
• InChIKey: OHXWDTLGVOBKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 2-phenyl-1-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-3-yl)ethanone
• 别名: 2-phenyl-1-[1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-3-piperidinyl]ethanone

理论计算性质

Provided by Chembridge

• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.36

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.395801
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4939084
• LogD (pH = 7.4): 2.4939084
• Log P: 2.4939084
• 摩尔折射率: 109.5235 cm^3
• 极化性: 36.2135 Å^3
• 极化表面积: 80.46 Å^2