3-{[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 592424
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c23-18(17-15-4-1-5-16(15)20-21-17)22-9-6-14(7-10-22)24-12-13-3-2-8-19-11-13/h2-3,8,11,14H,1,4-7,9-10,12H2,(H,20,21)
• InChIKey: VSZKFTJHIITGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.947368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1408855
• LogD (pH = 7.4): 1.200213
• Log P: 1.2010386
• 摩尔折射率: 92.0891 cm^3
• 极化性: 34.33831 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -1.75
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4