2-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}propan-2-ol

• ChemBase编号: 840080
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CCC(C(O)(C)C)CC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCC(CC1)C(O)(C)C
• InChI: InChI=1S/C20H27N3O4/c1-20(2,25)14-8-10-23(11-9-14)19(24)16-12-15(21-22-16)13-27-18-7-5-4-6-17(18)26-3/h4-7,12,14,25H,8-11,13H2,1-3H3,(H,21,22)
• InChIKey: QBSYWHBYMSDSAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}propan-2-ol
• 别名: 2-[1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)piperidin-4-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 10.084053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.766204
• LogD (pH = 7.4): 1.7653402
• Log P: 1.7662163
• 摩尔折射率: 103.261 cm^3
• 极化性: 39.255104 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.45
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6