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

• ChemBase编号: 772561
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(Cc2ccc(cc2)OCCCN2CC(CCC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)OCCCN1CCCC(C1)C
• InChI: InChI=1S/C21H35N3O/c1-19-5-3-10-23(17-19)11-4-16-25-21-8-6-20(7-9-21)18-24-14-12-22(2)13-15-24/h6-9,19H,3-5,10-18H2,1-2H3
• InChIKey: QRHDGXPUOKGNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl}methyl)piperazine
• 别名: 1-methyl-4-{4-[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): -3.2382314
• LogD (pH = 7.4): -0.22081816
• Log P: 2.898034
• 摩尔折射率: 106.6121 cm^3
• 极化性: 41.78475 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