1-(cyclobutylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine

• ChemBase编号: 326869
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(cc(cc1OC)CN1CCN(CC2CCC2)CC1)OC)OC
• Canonical SMILES: COc1cc(CN2CCN(CC2)CC2CCC2)cc(c1OC)OC
• InChI: InChI=1S/C19H30N2O3/c1-22-17-11-16(12-18(23-2)19(17)24-3)14-21-9-7-20(8-10-21)13-15-5-4-6-15/h11-12,15H,4-10,13-14H2,1-3H3
• InChIKey: WMYTYIHLWFNUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-(cyclobutylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
• 别名: 1-(cyclobutylmethyl)-4-(3,4,5-trimethoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6765222
• LogD (pH = 7.4): 0.92664194
• Log P: 2.5138943
• 摩尔折射率: 96.5834 cm^3
• 极化性: 37.89101 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: -1.08
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4