1-(4-acetyl-4-phenylpiperidin-1-yl)-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 528245
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C1(CCN(C(=O)CCCn2nccc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CCCn1cccn1
• InChI: InChI=1S/C20H25N3O2/c1-17(24)20(18-7-3-2-4-8-18)10-15-22(16-11-20)19(25)9-5-13-23-14-6-12-21-23/h2-4,6-8,12,14H,5,9-11,13,15-16H2,1H3
• InChIKey: ZFSJCROJCJVJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-4-(pyrazol-1-yl)butan-1-one
• 别名: 1-{4-phenyl-1-[4-(1H-pyrazol-1-yl)butanoyl]-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.137591
• LogD (pH = 7.4): 2.1377254
• Log P: 2.137727
• 摩尔折射率: 108.645 cm^3
• 极化性: 37.53643 Å^3
• 极化表面积: 55.2 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: 2.13
• LOG S: -3.49
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6