3-hydroxy-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 710829
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC1)CC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H33N3O3/c25-17-16-22-12-14-23(15-13-22)18-21(27)9-5-11-24(20(21)26)10-4-8-19-6-2-1-3-7-19/h1-3,6-7,25,27H,4-5,8-18H2
• InChIKey: SQJOBFHEGKSSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442759
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8504591
• LogD (pH = 7.4): -0.08312536
• Log P: 0.9268925
• 摩尔折射率: 107.5426 cm^3
• 极化性: 41.99408 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.83
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 8