4-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,6-dimethylphenol

• ChemBase编号: 615839
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(C2CN(Cc3cc(c(c(c3)C)O)C)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C25H35N3O2/c1-19-15-21(16-20(2)25(19)29)17-26-10-4-5-23(18-26)28-13-11-27(12-14-28)22-6-8-24(30-3)9-7-22/h6-9,15-16,23,29H,4-5,10-14,17-18H2,1-3H3
• InChIKey: PUERMKCIIAEHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,6-dimethylphenol
• IUPAC传统名: 4-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,6-dimethylphenol
• 别名: 4-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.250597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.249346
• LogD (pH = 7.4): 2.9333293
• Log P: 4.43498
• 摩尔折射率: 124.9061 cm^3
• 极化性: 47.739956 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: 4.02
• LOG S: -3.92
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4