1-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 699258
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-4-23-15(2)14-18(21-23)19(25)22-12-10-20(11-13-22,16(3)24)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3
• InChIKey: KIYMTEWHMPOVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(1-ethyl-5-methylpyrazole-3-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7338686
• LogD (pH = 7.4): 2.7338724
• Log P: 2.7338724
• 摩尔折射率: 109.8885 cm^3
• 极化性: 37.17068 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: 1.1
• LOG S: -2.62
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4