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

• ChemBase编号: 403123
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(ncccn1)Oc1ccc(CN2CCC(CC3OCCCC3)(CC2)CO)cc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)Oc1ncccn1)CC1CCCCO1
• InChI: InChI=1S/C23H31N3O3/c27-18-23(16-21-4-1-2-15-28-21)9-13-26(14-10-23)17-19-5-7-20(8-6-19)29-22-24-11-3-12-25-22/h3,5-8,11-12,21,27H,1-2,4,9-10,13-18H2
• InChIKey: WYBCHANOPWJDIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.056543034
• LogD (pH = 7.4): 1.8158829
• Log P: 2.8880165
• 摩尔折射率: 113.4853 cm^3
• 极化性: 44.19002 Å^3
• 极化表面积: 67.71 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.23
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 7