2-(2,3-dimethylphenoxy)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 694080
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)COc2c(c(ccc2)C)C)CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)COc1cccc(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-16-5-3-6-19(17(16)2)25-15-20(24)22-12-7-18(8-13-22)9-14-23-11-4-10-21-23/h3-6,10-11,18H,7-9,12-15H2,1-2H3
• InChIKey: BIVVVWGZTKFOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(2,3-dimethylphenoxy)acetyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.586056
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0256321
• LogD (pH = 7.4): 3.0257666
• Log P: 3.0257683
• 摩尔折射率: 110.2242 cm^3
• 极化性: 37.909466 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.17
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6