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

• ChemBase编号: 381032
• 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)N1CCC(CC1)(C(=O)C)c1ccccc1)c2
• Canonical SMILES: CC(=O)C1(CCN(CC1)C(=O)c1ccc2n(c1)nnn2)c1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-14(25)19(16-5-3-2-4-6-16)9-11-23(12-10-19)18(26)15-7-8-17-20-21-22-24(17)13-15/h2-8,13H,9-12H2,1H3
• InChIKey: SYNUPBTUKQFIIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1934793
• LogD (pH = 7.4): 2.1934795
• Log P: 2.1934795
• 摩尔折射率: 109.5516 cm^3
• 极化性: 36.212555 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.13
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3