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

• ChemBase编号: 377476
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(Cc2ccc(cc2)OCCO)CCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C29H30N4O2/c34-17-18-35-26-10-8-22(9-11-26)20-33-16-4-7-25(21-33)28-27(23-5-2-1-3-6-23)19-31-29(32-28)24-12-14-30-15-13-24/h1-3,5-6,8-15,19,25,34H,4,7,16-18,20-21H2
• InChIKey: WQWFTTWYYZTLJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0683354
• LogD (pH = 7.4): 2.649631
• Log P: 4.429914
• 摩尔折射率: 148.6446 cm^3
• 极化性: 55.27854 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.43
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 8