2-{1-cyclopentyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 527028
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)OC)OC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C21H34N2O4/c1-25-19-9-8-16(20(26-2)21(19)27-3)14-22-11-12-23(17-6-4-5-7-17)18(15-22)10-13-24/h8-9,17-18,24H,4-7,10-15H2,1-3H3
• InChIKey: YNISJVBQUPLRNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(2,3,4-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): -1.1785622
• LogD (pH = 7.4): 0.3615041
• Log P: 2.073075
• 摩尔折射率: 107.2815 cm^3
• 极化性: 42.194607 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: 2.68
• LOG S: -1.42
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5