4-(2-chlorophenoxy)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidine

• ChemBase编号: 584055
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: Clc1ccccc1OC1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H20ClN3O2/c19-14-5-1-2-7-16(14)24-12-8-10-22(11-9-12)18(23)17-13-4-3-6-15(13)20-21-17/h1-2,5,7,12H,3-4,6,8-11H2,(H,20,21)
• InChIKey: ZLJPOKKVUVREGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chlorophenoxy)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidine
• IUPAC传统名: 4-(2-chlorophenoxy)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidine
• 别名: 3-{[4-(2-chlorophenoxy)-1-piperidinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.947366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9893036
• LogD (pH = 7.4): 2.9893074
• Log P: 2.9893076
• 摩尔折射率: 93.9469 cm^3
• 极化性: 35.28611 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.59
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3