2-phenyl-1-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)ethan-1-ol

• ChemBase编号: 498642
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12n(nnn1)ccc(C(=O)N1CCC(C(Cc3ccccc3)O)CC1)c2
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccn2c(c1)nnn2)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-17(12-14-4-2-1-3-5-14)15-6-9-23(10-7-15)19(26)16-8-11-24-18(13-16)20-21-22-24/h1-5,8,11,13,15,17,25H,6-7,9-10,12H2
• InChIKey: MXJZZHRNLJGLCZ-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-7-carbonyl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-phenyl-1-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)ethanol
• 别名: 2-phenyl-1-[1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-4-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9524866
• LogD (pH = 7.4): 1.9524868
• Log P: 1.9524868
• 摩尔折射率: 110.6027 cm^3
• 极化性: 36.684433 Å^3
• 极化表面积: 83.62 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: 1
• Log P: 0.25
• LOG S: -3.29
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 4