1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 349558
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-2-23-15-18(13-21-23)14-22-12-6-9-19(16-22)20(24)11-10-17-7-4-3-5-8-17/h3-5,7-8,13,15,19H,2,6,9-12,14,16H2,1H3
• InChIKey: SFUWQBGMRVYTQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 18.998123
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2937601
• LogD (pH = 7.4): 3.0162098
• Log P: 3.5368626
• 摩尔折射率: 109.3546 cm^3
• 极化性: 37.7857 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.51
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7