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

• ChemBase编号: 677359
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C2CN(Cc3c(ccc(c3)OC)O)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1)O
• InChI: InChI=1S/C23H31N3O2/c1-28-22-9-10-23(27)19(16-22)17-24-11-5-8-21(18-24)26-14-12-25(13-15-26)20-6-3-2-4-7-20/h2-4,6-7,9-10,16,21,27H,5,8,11-15,17-18H2,1H3
• InChIKey: HAOHFCSWTHJYST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.666559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21706508
• LogD (pH = 7.4): 1.7930764
• Log P: 2.865299
• 摩尔折射率: 114.8237 cm^3
• 极化性: 44.206818 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: 3.29
• LOG S: -2.91
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4