1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 451563
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)COCC2OCCCC2)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C20H30N2O4/c23-14-18-6-2-1-5-17(18)13-21-8-10-22(11-9-21)20(24)16-25-15-19-7-3-4-12-26-19/h1-2,5-6,19,23H,3-4,7-16H2
• InChIKey: IBWHKOYMLIZUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(oxan-2-ylmethoxy)ethanone
• 别名: [2-({4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2442884
• LogD (pH = 7.4): 0.8429599
• Log P: 0.9103429
• 摩尔折射率: 101.047 cm^3
• 极化性: 39.389294 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.36
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7