(3E)-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)hex-3-en-1-one

• ChemBase编号: 761023
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)C/C=C/CC)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: CC/C=C/CC(=O)N1CCN(CC1)Cc1ccccc1CO
• InChI: InChI=1S/C18H26N2O2/c1-2-3-4-9-18(22)20-12-10-19(11-13-20)14-16-7-5-6-8-17(16)15-21/h3-8,21H,2,9-15H2,1H3/b4-3+
• InChIKey: DSBQYKOYAXFYQD-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)hex-3-en-1-one
• IUPAC传统名: (3E)-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)hex-3-en-1-one
• 别名: [2-({4-[(3E)-hex-3-enoyl]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): 0.6011943
• LogD (pH = 7.4): 1.80174
• Log P: 1.8936269
• 摩尔折射率: 91.2844 cm^3
• 极化性: 34.806664 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6