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

• ChemBase编号: 687998
• 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)COc1cc(OC)ccc1)C(=O)N1CC(C(O)(C)C)CCC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C20H27N3O4/c1-20(2,25)14-6-5-9-23(12-14)19(24)18-10-15(21-22-18)13-27-17-8-4-7-16(11-17)26-3/h4,7-8,10-11,14,25H,5-6,9,12-13H2,1-3H3,(H,21,22)
• InChIKey: PRZIBVIBVKBSGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8077607
• LogD (pH = 7.4): 1.8068963
• Log P: 1.807773
• 摩尔折射率: 103.1622 cm^3
• 极化性: 39.25362 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: 0.19
• LOG S: -3.4
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6