3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine

• ChemBase编号: 497898
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2oc(cc2)C)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H22ClN3O/c1-14-4-9-18(25-14)13-24-10-2-3-16(12-24)20-19(11-22-23-20)15-5-7-17(21)8-6-15/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,22,23)
• InChIKey: NNZUWYVTMUFIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 3-[4-(4-chlorophenyl)-2H-pyrazol-3-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.394522
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6270842
• LogD (pH = 7.4): 2.1595926
• Log P: 3.884698
• 摩尔折射率: 102.411 cm^3
• 极化性: 39.939304 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.76
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4