(2-ethoxy-5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 791363
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(C2CN(Cc3cc(c(cc3)OCC)CO)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H35N3O2/c1-2-30-25-11-10-21(17-22(25)20-29)18-26-12-6-9-24(19-26)28-15-13-27(14-16-28)23-7-4-3-5-8-23/h3-5,7-8,10-11,17,24,29H,2,6,9,12-16,18-20H2,1H3
• InChIKey: NSNGXEOAIWSEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)methanol
• 别名: (2-ethoxy-5-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30573207
• LogD (pH = 7.4): 2.0621128
• Log P: 3.5688784
• 摩尔折射率: 124.4073 cm^3
• 极化性: 47.90661 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: 3.32
• LOG S: -3.62
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5