1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 562101
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(C(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)C)ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-13-21-23(14-15)16(2)19(25)22-11-9-20(10-12-22,17(3)24)18-7-5-4-6-8-18/h4-8,13-14,16H,9-12H2,1-3H3
• InChIKey: CSNGTIDUCFOBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 1-{1-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4-phenyl-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): 2.6941426
• LogD (pH = 7.4): 2.6942375
• Log P: 2.6942387
• 摩尔折射率: 108.7257 cm^3
• 极化性: 37.458233 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.85
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4