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

• ChemBase编号: 630049
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCN(CC2CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C18H28N2O2/c1-21-17-8-4-7-16(18(17)22-2)14-20-11-9-19(10-12-20)13-15-5-3-6-15/h4,7-8,15H,3,5-6,9-14H2,1-2H3
• InChIKey: DPCOHNJVWSAZGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4790867
• LogD (pH = 7.4): 1.1561638
• Log P: 2.6715655
• 摩尔折射率: 90.1202 cm^3
• 极化性: 35.379547 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -1.06
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4