2-(4-methoxypiperidin-1-yl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 692880
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N2CCC(CC2)OC)cc1
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c1-29-20-8-14-25(15-9-20)21-4-3-19(17-23-21)22(28)26-12-5-18(6-13-26)7-16-27-11-2-10-24-27/h2-4,10-11,17-18,20H,5-9,12-16H2,1H3
• InChIKey: ZAXROTNPDOGNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxypiperidin-1-yl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-(4-methoxypiperidin-1-yl)-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2-(4-methoxy-1-piperidinyl)-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6949654
• LogD (pH = 7.4): 1.7809882
• Log P: 1.7822115
• 摩尔折射率: 125.9109 cm^3
• 极化性: 42.90828 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -5.24
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5