3-methyl-3-phenyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 543798
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c1-20(16-8-3-2-4-9-16)11-7-12-22(15-20)19(24)17-14-21-23-13-6-5-10-18(17)23/h2-6,8-10,13-14H,7,11-12,15H2,1H3
• InChIKey: JVLRBNBHXWKPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-methyl-3-phenyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• 别名: 3-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5283086
• LogD (pH = 7.4): 3.5283191
• Log P: 3.5283191
• 摩尔折射率: 105.9564 cm^3
• 极化性: 36.718845 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.9
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2