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

• ChemBase编号: 837454
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: c1(cc(c(cc1C)C)CN(CCC1CCOCC1)C)CN1CCN(CC1)C
• Canonical SMILES: CN(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)CCC1CCOCC1
• InChI: InChI=1S/C23H39N3O/c1-19-15-20(2)23(18-26-11-9-24(3)10-12-26)16-22(19)17-25(4)8-5-21-6-13-27-14-7-21/h15-16,21H,5-14,17-18H2,1-4H3
• InChIKey: OJKSVIONKSMNPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7475948
• LogD (pH = 7.4): 0.21748102
• Log P: 3.5184035
• 摩尔折射率: 117.2474 cm^3
• 极化性: 45.330177 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: 2.23
• LOG S: -2.82
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7