1-(1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 715711
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCC(CC1)(C(=O)C)c1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-16-20(17(2)24(22-16)13-14-25)15-23-11-9-21(10-12-23,18(3)26)19-7-5-4-6-8-19/h4-8,25H,9-15H2,1-3H3
• InChIKey: SYUGGVYMRLQMFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.399939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5967141
• LogD (pH = 7.4): 1.1773405
• Log P: 2.0758865
• 摩尔折射率: 116.0666 cm^3
• 极化性: 40.07332 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.03
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6