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

• ChemBase编号: 672457
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3c(O)cccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C23H31N3O2/c1-28-23-11-5-3-9-21(23)26-15-13-25(14-16-26)20-8-6-12-24(18-20)17-19-7-2-4-10-22(19)27/h2-5,7,9-11,20,27H,6,8,12-18H2,1H3
• InChIKey: MBRBBFFMDCWBPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.31993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2250799
• LogD (pH = 7.4): 1.6360931
• Log P: 2.4838698
• 摩尔折射率: 114.8237 cm^3
• 极化性: 44.208652 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: 3.07
• LOG S: -3.02
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4