2-[4-({3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 743913
• 分子式: C24H26ClN3O2
• 平均质量: 423.93514
• 单一同位素质量: 423.17135477
• SMILES: c1(c(C2CN(Cc3ccc(cc3)OCCO)CCC2)ncnc1)c1c(Cl)cccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)c1ncncc1c1ccccc1Cl
• InChI: InChI=1S/C24H26ClN3O2/c25-23-6-2-1-5-21(23)22-14-26-17-27-24(22)19-4-3-11-28(16-19)15-18-7-9-20(10-8-18)30-13-12-29/h1-2,5-10,14,17,19,29H,3-4,11-13,15-16H2
• InChIKey: GAIOILGQYLTVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-[4-({3-[5-(2-chlorophenyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8523551
• LogD (pH = 7.4): 2.5209517
• Log P: 3.951609
• 摩尔折射率: 120.1952 cm^3
• 极化性: 47.708694 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.43
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7