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

• ChemBase编号: 345164
• 分子式: C32H32N4O
• 平均质量: 488.62268
• 单一同位素质量: 488.25761166
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1)(O)C
• InChI: InChI=1S/C32H32N4O/c1-32(2,37)17-14-24-10-12-25(13-11-24)23-36-19-15-27(16-20-36)30-29(26-7-4-3-5-8-26)22-34-31(35-30)28-9-6-18-33-21-28/h3-13,18,21-22,27,37H,15-16,19-20,23H2,1-2H3
• InChIKey: ZOYRRMLWFSSUCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7159815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1010156
• LogD (pH = 7.4): 3.7707574
• Log P: 5.3678584
• 摩尔折射率: 157.5479 cm^3
• 极化性: 59.07182 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -7.81
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 7