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

• ChemBase编号: 828774
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c(OC)cc(cc1OC)OC
• InChI: InChI=1S/C21H34N2O4/c1-25-18-12-20(26-2)19(21(13-18)27-3)15-22-9-10-23(16-6-4-5-7-16)17(14-22)8-11-24/h12-13,16-17,24H,4-11,14-15H2,1-3H3
• InChIKey: MXRPTZMSHUGZCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.136203
• LogD (pH = 7.4): 0.44952092
• Log P: 2.073075
• 摩尔折射率: 107.2815 cm^3
• 极化性: 42.191826 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -1.45
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5