N,N-dimethyl-1-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)piperidin-3-amine

• ChemBase编号: 645162
• 分子式: C22H38N4O
• 平均质量: 374.56332
• 单一同位素质量: 374.30456186
• SMILES: N1(Cc2c(OCCCN3CCN(CC3)C)cccc2)CC(N(C)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CCCOc1ccccc1CN1CCCC(C1)N(C)C
• InChI: InChI=1S/C22H38N4O/c1-23(2)21-9-6-11-26(19-21)18-20-8-4-5-10-22(20)27-17-7-12-25-15-13-24(3)14-16-25/h4-5,8,10,21H,6-7,9,11-19H2,1-3H3
• InChIKey: VQZQSVSPYYEGEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.290261
• LogD (pH = 7.4): -1.1769862
• Log P: 2.1669042
• 摩尔折射率: 115.2288 cm^3
• 极化性: 45.152565 Å^3
• 极化表面积: 22.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.15
• 极化表面积: 22.19 Å^2
• 可自由旋转的化学键: 8