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

• ChemBase编号: 774671
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)CC2CC2)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CC1CC1
• InChI: InChI=1S/C17H24N2O2/c20-13-16-4-2-1-3-15(16)12-18-7-9-19(10-8-18)17(21)11-14-5-6-14/h1-4,14,20H,5-13H2
• InChIKey: JIRJNFMRYOOVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)ethanone
• 别名: (2-{[4-(cyclopropylacetyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07422277
• LogD (pH = 7.4): 1.1034278
• Log P: 1.1897044
• 摩尔折射率: 83.7122 cm^3
• 极化性: 32.471992 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.46
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5