4-[(2-methylphenyl)sulfanyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 822622
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H21N3OS/c1-15-6-2-3-8-19(15)25-16-9-12-22(13-10-16)20(24)17-14-21-23-11-5-4-7-18(17)23/h2-8,11,14,16H,9-10,12-13H2,1H3
• InChIKey: MRXIEUDJWXEBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)sulfanyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 4-[(2-methylphenyl)sulfanyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({4-[(2-methylphenyl)thio]-1-piperidinyl}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): 3.5451298
• LogD (pH = 7.4): 3.5451403
• Log P: 3.5451405
• 摩尔折射率: 114.2692 cm^3
• 极化性: 39.680557 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.42
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3