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

• ChemBase编号: 436218
• 分子式: C23H38N2O4
• 平均质量: 406.55882
• 单一同位素质量: 406.28315771
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1c(OC)cc(cc1OC)OC
• InChI: InChI=1S/C23H38N2O4/c1-27-20-13-22(28-2)21(23(14-20)29-3)17-24-10-11-25(19(16-24)9-12-26)15-18-7-5-4-6-8-18/h13-14,18-19,26H,4-12,15-17H2,1-3H3
• InChIKey: BPVSHKNEWYZKEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46512678
• LogD (pH = 7.4): 1.0111504
• Log P: 2.8326564
• 摩尔折射率: 116.6133 cm^3
• 极化性: 45.874325 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.64
• LOG S: -2.06
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6