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

• ChemBase编号: 849843
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C2CN(Cc3c(O)cccc3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C23H31N3O2/c1-28-22-10-8-20(9-11-22)25-13-15-26(16-14-25)21-6-4-12-24(18-21)17-19-5-2-3-7-23(19)27/h2-3,5,7-11,21,27H,4,6,12-18H2,1H3
• InChIKey: MNGKAULVUKIQSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.326532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15973197
• LogD (pH = 7.4): 1.6272954
• Log P: 2.480833
• 摩尔折射率: 114.8237 cm^3
• 极化性: 44.20645 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: -2.95
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4