3-butyl-4-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-methylpiperazin-2-one

• ChemBase编号: 587907
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C18H26N2O3/c1-3-4-5-16-18(23)19(2)10-11-20(16)17(22)12-14-6-8-15(13-21)9-7-14/h6-9,16,21H,3-5,10-13H2,1-2H3
• InChIKey: DZZOVRPQQCLYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-methylpiperazin-2-one
• 别名: 3-butyl-4-{[4-(hydroxymethyl)phenyl]acetyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.007479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4113457
• LogD (pH = 7.4): 1.4113457
• Log P: 1.4113457
• 摩尔折射率: 89.7482 cm^3
• 极化性: 34.729485 Å^3
• 极化表面积: 60.85 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: 1.33
• LOG S: -2.66
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6