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

• ChemBase编号: 527392
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1(cc(c(cc1C)C)CN(Cc1cnccc1)C)CN1CCN(CC1)C
• Canonical SMILES: CN(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)Cc1cccnc1
• InChI: InChI=1S/C22H32N4/c1-18-12-19(2)22(17-26-10-8-24(3)9-11-26)13-21(18)16-25(4)15-20-6-5-7-23-14-20/h5-7,12-14H,8-11,15-17H2,1-4H3
• InChIKey: HOXBDVJQQGDPHN-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)(pyridin-3-ylmethyl)amine
• IUPAC传统名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-methyl-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1505
• LogD (pH = 7.4): 1.3371316
• Log P: 3.2368023
• 摩尔折射率: 111.7316 cm^3
• 极化性: 43.03423 Å^3
• 极化表面积: 22.61 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: 1.98
• LOG S: -1.15
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6