1-methyl-4-({2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl}methyl)piperazine

• ChemBase编号: 427010
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(Cc2c(OCCCN3CC(CCC3)C)cccc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1OCCCN1CCCC(C1)C
• InChI: InChI=1S/C21H35N3O/c1-19-7-5-10-23(17-19)11-6-16-25-21-9-4-3-8-20(21)18-24-14-12-22(2)13-15-24/h3-4,8-9,19H,5-7,10-18H2,1-2H3
• InChIKey: RQNNDIBAGUVRDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl}methyl)piperazine
• 别名: 1-methyl-4-{2-[3-(3-methylpiperidin-1-yl)propoxy]benzyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0758295
• LogD (pH = 7.4): -0.04053129
• Log P: 2.898034
• 摩尔折射率: 106.6121 cm^3
• 极化性: 41.785004 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: 2.77
• LOG S: -3.08
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7