1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 740602
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)C(Cn1nccc1)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C19H25N3O3/c1-15(14-22-11-3-10-20-22)19(23)21-12-8-18(9-13-21)25-17-6-4-16(24-2)5-7-17/h3-7,10-11,15,18H,8-9,12-14H2,1-2H3
• InChIKey: CQKCBBJTTVBNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 4-(4-methoxyphenoxy)-1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7939034
• LogD (pH = 7.4): 1.7940359
• Log P: 1.7940377
• 摩尔折射率: 106.3829 cm^3
• 极化性: 36.983746 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.83
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6