1-[(5-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-2,4-dimethylphenyl)methyl]-4-methylpiperazine

• ChemBase编号: 658178
• 分子式: C23H38N4
• 平均质量: 370.57462
• 单一同位素质量: 370.30964724
• SMILES: c1(cc(c(cc1C)C)CN1CCN(CC2CC2)CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN2CCN(CC2)CC2CC2)c(cc1C)C
• InChI: InChI=1S/C23H38N4/c1-19-14-20(2)23(15-22(19)17-26-8-6-24(3)7-9-26)18-27-12-10-25(11-13-27)16-21-4-5-21/h14-15,21H,4-13,16-18H2,1-3H3
• InChIKey: ACCGBAJVHLZSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-2,4-dimethylphenyl)methyl]-4-methylpiperazine
• IUPAC传统名: 1-[(5-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-2,4-dimethylphenyl)methyl]-4-methylpiperazine
• 别名: 1-(cyclopropylmethyl)-4-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6788588
• LogD (pH = 7.4): 0.69235116
• Log P: 3.3576987
• 摩尔折射率: 117.268 cm^3
• 极化性: 45.454933 Å^3
• 极化表面积: 12.96 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: 1.44
• LOG S: -2.12
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 6