N-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-1-(methoxymethyl)-N-methylcyclopropan-1-amine

• ChemBase编号: 497773
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: C1(N(Cc2cc(c(cc2C)C)CN2CCN(CC2)C)C)(CC1)COC
• Canonical SMILES: COCC1(CC1)N(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)C
• InChI: InChI=1S/C21H35N3O/c1-17-12-18(2)20(15-24-10-8-22(3)9-11-24)13-19(17)14-23(4)21(6-7-21)16-25-5/h12-13H,6-11,14-16H2,1-5H3
• InChIKey: DWZBAMTZELIPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-1-(methoxymethyl)-N-methylcyclopropan-1-amine
• IUPAC传统名: N-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-1-(methoxymethyl)-N-methylcyclopropan-1-amine
• 别名: N-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-1-(methoxymethyl)-N-methylcyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8779774
• LogD (pH = 7.4): 0.5392513
• Log P: 3.0723596
• 摩尔折射率: 107.4202 cm^3
• 极化性: 41.638348 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.14
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7