4-[(2-butoxy-3-methoxyphenyl)methyl]-3-methylpiperazin-2-one

• ChemBase编号: 422101
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(Cc2c(c(OC)ccc2)OCCCC)C(C(=O)NCC1)C
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1CCNC(=O)C1C
• InChI: InChI=1S/C17H26N2O3/c1-4-5-11-22-16-14(7-6-8-15(16)21-3)12-19-10-9-18-17(20)13(19)2/h6-8,13H,4-5,9-12H2,1-3H3,(H,18,20)
• InChIKey: RACILDNJGWOLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butoxy-3-methoxyphenyl)methyl]-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(2-butoxy-3-methoxyphenyl)methyl]-3-methylpiperazin-2-one
• 别名: 4-(2-butoxy-3-methoxybenzyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.915191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8925174
• LogD (pH = 7.4): 2.2091672
• Log P: 2.2151551
• 摩尔折射率: 86.7291 cm^3
• 极化性: 33.940994 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.25
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7