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

• ChemBase编号: 524744
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)CCC(CC1)CCn1nccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H25N3O2/c1-24-18-5-3-17(4-6-18)15-19(23)21-12-7-16(8-13-21)9-14-22-11-2-10-20-22/h2-6,10-11,16H,7-9,12-15H2,1H3
• InChIKey: HHDJEHXQNCOYKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1585543
• LogD (pH = 7.4): 2.1586888
• Log P: 2.1586907
• 摩尔折射率: 105.3648 cm^3
• 极化性: 36.218132 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: 2.26
• LOG S: -3.52
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6