4-{[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methylpiperidine

• ChemBase编号: 786236
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c12c(n[nH]c1CCN(C2)CC1CCN(CC1)C)COc1cc(Cl)ccc1
• Canonical SMILES: CN1CCC(CC1)CN1CCc2c(C1)c(n[nH]2)COc1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN4O/c1-24-8-5-15(6-9-24)12-25-10-7-19-18(13-25)20(23-22-19)14-26-17-4-2-3-16(21)11-17/h2-4,11,15H,5-10,12-14H2,1H3,(H,22,23)
• InChIKey: IKNMLYMUGZRSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[3-(3-chlorophenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methylpiperidine
• 别名: 3-[(3-chlorophenoxy)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.307248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9709744
• LogD (pH = 7.4): 0.23143025
• Log P: 2.68974
• 摩尔折射率: 107.2131 cm^3
• 极化性: 41.03711 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.6
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5