3-hydroxy-3-({[2-oxo-2-(piperazin-1-yl)ethyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 862770
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C1(=O)C(O)(CNCC(=O)N2CCNCC2)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C(N1CCNCC1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H32N4O3/c26-19(24-14-10-22-11-15-24)16-23-17-21(28)9-5-13-25(20(21)27)12-4-8-18-6-2-1-3-7-18/h1-3,6-7,22-23,28H,4-5,8-17H2
• InChIKey: HKHZTZODVDPWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[2-oxo-2-(piperazin-1-yl)ethyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[2-oxo-2-(piperazin-1-yl)ethyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[(2-oxo-2-piperazin-1-ylethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.451073
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.6618385
• LogD (pH = 7.4): -1.2215415
• Log P: -0.030708518
• 摩尔折射率: 108.3611 cm^3
• 极化性: 42.587093 Å^3
• 极化表面积: 84.91 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: 3
• Log P: 0.68
• LOG S: -2.61
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 8