2-(2-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-2-yl}ethyl)pyridine

• ChemBase编号: 717408
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C23H26N4O2/c1-29-22-11-3-2-10-21(22)27-17-18(16-25-27)23(28)26-15-7-5-9-20(26)13-12-19-8-4-6-14-24-19/h2-4,6,8,10-11,14,16-17,20H,5,7,9,12-13,15H2,1H3
• InChIKey: WFQUWKNTUWTNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-2-yl}ethyl)pyridine
• IUPAC传统名: 2-(2-{1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]piperidin-2-yl}ethyl)pyridine
• 别名: 2-[2-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2-piperidinyl)ethyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1761107
• LogD (pH = 7.4): 3.2228332
• Log P: 3.2234652
• 摩尔折射率: 112.9548 cm^3
• 极化性: 43.622494 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.42
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6