2-{[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 318377
• 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)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H22N4O2/c23-18(17-15-7-3-8-16(15)20-21-17)22-10-4-6-14(11-22)24-12-13-5-1-2-9-19-13/h1-2,5,9,14H,3-4,6-8,10-12H2,(H,20,21)
• InChIKey: NZBIQCWPKUPOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.936555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.73177
• LogD (pH = 7.4): 1.7398098
• Log P: 1.7399133
• 摩尔折射率: 91.3461 cm^3
• 极化性: 34.339413 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: 0.13
• LOG S: -1.7
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4