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

• ChemBase编号: 501623
• 分子式: C21H36N4
• 平均质量: 344.53734
• 单一同位素质量: 344.29399717
• SMILES: c1(c(c(CN2CCN(CC2)C)cc(c1)C)C)CN1C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1Cc1cc(C)cc(c1C)CN1CCN(CC1)C
• InChI: InChI=1S/C21H36N4/c1-17-12-19(15-24-10-8-23(3)9-11-24)18(2)20(13-17)16-25-7-5-4-6-21(25)14-22/h12-13,21H,4-11,14-16,22H2,1-3H3
• InChIKey: IMKOFFAFDUDTPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5872846
• LogD (pH = 7.4): -0.6276572
• Log P: 2.843151
• 摩尔折射率: 109.0379 cm^3
• 极化性: 42.501987 Å^3
• 极化表面积: 35.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.94
• 极化表面积: 35.74 Å^2
• 可自由旋转的化学键: 5