1-(4-ethylpiperazin-1-yl)-3-{1-[(2R)-2-hydroxy-2-phenylacetyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 697745
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)[C@@H](c1ccccc1)O
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)[C@@H](c1ccccc1)O
• InChI: InChI=1S/C22H33N3O3/c1-2-23-14-16-24(17-15-23)20(26)9-8-18-10-12-25(13-11-18)22(28)21(27)19-6-4-3-5-7-19/h3-7,18,21,27H,2,8-17H2,1H3/t21-/m1/s1
• InChIKey: RXOMPISMEJSGBD-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{1-[(2R)-2-hydroxy-2-phenylacetyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{1-[(2R)-2-hydroxy-2-phenylacetyl]piperidin-4-yl}propan-1-one
• 别名: (1R)-2-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.451624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74063426
• LogD (pH = 7.4): 0.8194041
• Log P: 1.086863
• 摩尔折射率: 110.2917 cm^3
• 极化性: 42.893658 Å^3
• 极化表面积: 64.09 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: 1.71
• LOG S: -3.49
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6