({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 438722
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1(c(c(CN(Cc2oc(cc2)C)C)cc(c1)C)C)CN1CCN(CC1)C
• Canonical SMILES: CN(Cc1cc(C)cc(c1C)CN1CCN(CC1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C22H33N3O/c1-17-12-20(14-24(5)16-22-7-6-18(2)26-22)19(3)21(13-17)15-25-10-8-23(4)9-11-25/h6-7,12-13H,8-11,14-16H2,1-5H3
• InChIKey: PMWDIPPREILETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: ({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-{2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.42
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.6720313
• LogD (pH = 7.4): 1.79867
• Log P: 3.7142828
• 摩尔折射率: 111.4291 cm^3
• 极化性: 42.530533 Å^3
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3