8-methoxy-2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 632992
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(Cc2nc3c(OC)cccc3cc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H26N4O/c1-26-20-8-4-6-17-9-10-18(23-21(17)20)16-24-13-3-2-7-19(24)11-15-25-14-5-12-22-25/h4-6,8-10,12,14,19H,2-3,7,11,13,15-16H2,1H3
• InChIKey: KSEKNHMIMGKBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 8-methoxy-2-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• 别名: 8-methoxy-2-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5330357
• LogD (pH = 7.4): 2.3070204
• Log P: 3.1957717
• 摩尔折射率: 114.133 cm^3
• 极化性: 41.350197 Å^3
• 极化表面积: 43.18 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: 2.58
• LOG S: -2.95
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6