2-{1-methyl-4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 790357
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1c(OC)cc(cc1OC)OC
• InChI: InChI=1S/C17H28N2O4/c1-18-6-7-19(11-13(18)5-8-20)12-15-16(22-3)9-14(21-2)10-17(15)23-4/h9-10,13,20H,5-8,11-12H2,1-4H3
• InChIKey: VCCUHMVQLJCCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-methyl-4-(2,4,6-trimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7892474
• LogD (pH = 7.4): -0.020889815
• Log P: 0.7183732
• 摩尔折射率: 90.8683 cm^3
• 极化性: 35.557518 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -0.19
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 4