({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 602124
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: c1(cc(c(cc1C)C)CN(CC1OCCOC1)C)CN1CCN(CC1)C
• Canonical SMILES: CN(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)CC1COCCO1
• InChI: InChI=1S/C21H35N3O2/c1-17-11-18(2)20(14-24-7-5-22(3)6-8-24)12-19(17)13-23(4)15-21-16-25-9-10-26-21/h11-12,21H,5-10,13-16H2,1-4H3
• InChIKey: MZNZMWQBUIRYAB-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)(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.204659
• LogD (pH = 7.4): 0.29047942
• Log P: 2.5242927
• 摩尔折射率: 109.0641 cm^3
• 极化性: 42.30758 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.99
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6