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

• ChemBase编号: 493352
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N2CCC(CC2)OC)cc1
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c1-29-20-9-14-25(15-10-20)21-7-6-18(17-23-21)22(28)27-13-3-2-5-19(27)8-16-26-12-4-11-24-26/h4,6-7,11-12,17,19-20H,2-3,5,8-10,13-16H2,1H3
• InChIKey: VCDSBPUAVFZYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxypiperidin-1-yl)-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-(4-methoxypiperidin-1-yl)-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2-(4-methoxy-1-piperidinyl)-5-({2-[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): 1.829943
• LogD (pH = 7.4): 1.915708
• Log P: 1.9169272
• 摩尔折射率: 125.6605 cm^3
• 极化性: 42.987095 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: 1.63
• LOG S: -4.86
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5