1-(4-{[(2R,5S)-5-[(3-methoxyphenyl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 583351
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)C)CCN(C[C@@H]2O[C@H](Cc3cc(OC)ccc3)CC2)CC1
• Canonical SMILES: COc1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H28N2O3/c1-15(22)21-10-8-20(9-11-21)14-19-7-6-18(24-19)13-16-4-3-5-17(12-16)23-2/h3-5,12,18-19H,6-11,13-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: PYUAPVREZRCYTR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2R,5S)-5-[(3-methoxyphenyl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2R,5S)-5-[(3-methoxyphenyl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[(2R*,5S*)-5-(3-methoxybenzyl)tetrahydrofuran-2-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0045864503
• LogD (pH = 7.4): 1.4257356
• Log P: 1.5980026
• 摩尔折射率: 94.0651 cm^3
• 极化性: 36.83563 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.96
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5