1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 841963
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCCn2nccc2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCCn1cccn1)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c24-19(16-17-6-2-1-3-7-17)18-9-14-22(15-10-18)20(25)8-4-12-23-13-5-11-21-23/h1-3,5-7,11,13,18-19,24H,4,8-10,12,14-16H2
• InChIKey: SRFNOFCFEWWGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• 别名: 2-phenyl-1-{1-[4-(1H-pyrazol-1-yl)butanoyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.896598
• LogD (pH = 7.4): 1.8967327
• Log P: 1.8967344
• 摩尔折射率: 109.6961 cm^3
• 极化性: 38.00781 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.93
• LOG S: -3.34
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7