2-methoxy-5-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 718734
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C2CN(Cc3cc(c(cc3)OC)O)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C24H33N3O3/c1-29-22-8-6-20(7-9-22)26-12-14-27(15-13-26)21-4-3-11-25(18-21)17-19-5-10-24(30-2)23(28)16-19/h5-10,16,21,28H,3-4,11-15,17-18H2,1-2H3
• InChIKey: FAOOTGCMDDWOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-5-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-methoxy-5-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.888835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43597955
• LogD (pH = 7.4): 2.2188933
• Log P: 3.2881613
• 摩尔折射率: 121.2869 cm^3
• 极化性: 46.713608 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: 2.97
• LOG S: -2.8
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 4