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

• ChemBase编号: 638205
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3cc(c(cc3)OCC)CO)CCC2)CC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C26H37N3O2/c1-3-31-26-11-10-22(17-23(26)20-30)18-27-12-6-8-24(19-27)28-13-15-29(16-14-28)25-9-5-4-7-21(25)2/h4-5,7,9-11,17,24,30H,3,6,8,12-16,18-20H2,1-2H3
• InChIKey: CCRXXXKIODCOHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-ethoxy-5-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]methanol
• 别名: [2-ethoxy-5-({3-[4-(2-methylphenyl)-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): 0.8343112
• LogD (pH = 7.4): 2.5967805
• Log P: 4.0822997
• 摩尔折射率: 129.4485 cm^3
• 极化性: 49.672646 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: 3.82
• LOG S: -3.86
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5