3-methoxy-2-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 416914
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(CN2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)N1CCN(CC1)c1ccccc1C)O
• InChI: InChI=1S/C24H33N3O2/c1-19-7-3-4-9-22(19)27-15-13-26(14-16-27)20-8-6-12-25(17-20)18-21-23(28)10-5-11-24(21)29-2/h3-5,7,9-11,20,28H,6,8,12-18H2,1-2H3
• InChIKey: ALDCDBQJRJUPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-methoxy-2-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 3-methoxy-2-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.286656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8129972
• LogD (pH = 7.4): 2.4524412
• Log P: 3.2334235
• 摩尔折射率: 119.8649 cm^3
• 极化性: 45.973923 Å^3
• 极化表面积: 39.18 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: 3.79
• LOG S: -3.57
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4