1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 744839
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCCc1c[nH]nc1)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c25-20(10-9-17-5-2-1-3-6-17)19-11-13-24(14-12-19)21(26)8-4-7-18-15-22-23-16-18/h1-3,5-6,15-16,19-20,25H,4,7-14H2,(H,22,23)
• InChIKey: XHRRCOMIPGAFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 3-phenyl-1-{1-[4-(1H-pyrazol-4-yl)butanoyl]-4-piperidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 14.224242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7407115
• LogD (pH = 7.4): 2.7408535
• Log P: 2.7408555
• 摩尔折射率: 104.0517 cm^3
• 极化性: 39.84998 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.09
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8