2-(2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 730549
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(C2CN(Cc3c(OCCO)cccc3)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H33N3O2/c28-17-18-29-24-11-5-4-7-21(24)19-25-12-6-10-23(20-25)27-15-13-26(14-16-27)22-8-2-1-3-9-22/h1-5,7-9,11,23,28H,6,10,12-20H2
• InChIKey: MFVAXXHAGFZUGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.051700488
• LogD (pH = 7.4): 1.8293883
• Log P: 3.289318
• 摩尔折射率: 119.1351 cm^3
• 极化性: 46.068283 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.75
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7