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

• ChemBase编号: 820820
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C2CN(Cc3c(ccc(c3)OC)O)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C24H33N3O3/c1-29-22-7-5-20(6-8-22)26-12-14-27(15-13-26)21-4-3-11-25(18-21)17-19-16-23(30-2)9-10-24(19)28/h5-10,16,21,28H,3-4,11-15,17-18H2,1-2H3
• InChIKey: LNRJCCLBKGDWIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.660241
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.075878344
• LogD (pH = 7.4): 1.6441411
• Log P: 2.7118306
• 摩尔折射率: 121.2869 cm^3
• 极化性: 46.711395 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.77
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 4