3-butyl-4-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 317549
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C1(=O)C(N(Cc2cc(OCCO)ccc2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C18H28N2O3/c1-3-4-8-17-18(22)19(2)9-10-20(17)14-15-6-5-7-16(13-15)23-12-11-21/h5-7,13,17,21H,3-4,8-12,14H2,1-2H3
• InChIKey: ZNKKDBQJXLEONP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6062756
• LogD (pH = 7.4): 1.8811855
• Log P: 1.9941611
• 摩尔折射率: 91.3073 cm^3
• 极化性: 35.72409 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.12
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8