4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-2-phenylpiperazine

• ChemBase编号: 521354
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C22H28N2O/c1-23-11-12-24(16-21(23)17-7-4-3-5-8-17)15-20-13-18-9-6-10-19(18)14-22(20)25-2/h3-5,7-8,13-14,21H,6,9-12,15-16H2,1-2H3
• InChIKey: FAWVUDNETSKOPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-2-phenylpiperazine
• IUPAC传统名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-2-phenylpiperazine
• 别名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5593075
• LogD (pH = 7.4): 3.3189244
• Log P: 4.3960166
• 摩尔折射率: 104.278 cm^3
• 极化性: 40.498756 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.69
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4