1-(4-acetyl-4-phenylpiperidin-1-yl)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 724666
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-13-17(14(2)23-22-13)18(21)19(26)24-11-9-20(10-12-24,15(3)25)16-7-5-4-6-8-16/h4-8,18H,9-12,21H2,1-3H3,(H,22,23)
• InChIKey: JVUWUVRAWXQPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
• 别名: 1-{1-[amino(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-phenylpiperidin-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 14.92785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51111406
• LogD (pH = 7.4): 0.953463
• Log P: 1.1570333
• 摩尔折射率: 101.9345 cm^3
• 极化性: 38.900494 Å^3
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.34
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4