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

• ChemBase编号: 606645
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(c(c(CN2CCN(CC3CC3)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C18H28N2O3/c1-21-16-7-6-15(17(22-2)18(16)23-3)13-20-10-8-19(9-11-20)12-14-4-5-14/h6-7,14H,4-5,8-13H2,1-3H3
• InChIKey: PSJNVITZQGVVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• 别名: 1-(cyclopropylmethyl)-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): -0.95836467
• LogD (pH = 7.4): 0.7461183
• Log P: 2.0693257
• 摩尔折射率: 91.9824 cm^3
• 极化性: 36.049084 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: 2.6
• LOG S: -0.49
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4