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

• ChemBase编号: 620041
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C1(CCN(C(=O)CCCc2c[nH]nc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H25N3O2/c1-16(24)20(18-7-3-2-4-8-18)10-12-23(13-11-20)19(25)9-5-6-17-14-21-22-15-17/h2-4,7-8,14-15H,5-6,9-13H2,1H3,(H,21,22)
• InChIKey: NIKDITCMUFAIBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.31819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5371356
• LogD (pH = 7.4): 2.5372775
• Log P: 2.5372794
• 摩尔折射率: 98.3996 cm^3
• 极化性: 37.535168 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 2.37
• LOG S: -3.7
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6