{4-[(4-chlorophenyl)methyl]-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 832984
• 分子式: C24H26ClN3O2
• 平均质量: 423.93514
• 单一同位素质量: 423.17135477
• SMILES: c1(ncccn1)Oc1ccc(CN2CCC(Cc3ccc(Cl)cc3)(CC2)CO)cc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)Oc1ncccn1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H26ClN3O2/c25-21-6-2-19(3-7-21)16-24(18-29)10-14-28(15-11-24)17-20-4-8-22(9-5-20)30-23-26-12-1-13-27-23/h1-9,12-13,29H,10-11,14-18H2
• InChIKey: MBCUICQHKIPXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {4-(4-chlorobenzyl)-1-[4-(2-pyrimidinyloxy)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5552154
• LogD (pH = 7.4): 3.2863576
• Log P: 4.509284
• 摩尔折射率: 119.893 cm^3
• 极化性: 46.39433 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: 4.0
• LOG S: -4.1
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7