1-(cyclobutylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

• ChemBase编号: 667604
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(c(CN2CCN(CC3CCC3)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C19H30N2O3/c1-22-17-8-7-16(18(23-2)19(17)24-3)14-21-11-9-20(10-12-21)13-15-5-4-6-15/h7-8,15H,4-6,9-14H2,1-3H3
• InChIKey: VYNYOYIYCKLCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-(cyclobutylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• 别名: 1-(cyclobutylmethyl)-4-(2,3,4-trimethoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63434035
• LogD (pH = 7.4): 1.0025223
• Log P: 2.5138943
• 摩尔折射率: 96.5834 cm^3
• 极化性: 37.89122 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -0.89
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4