(3R,4R)-3-methyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 501476
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: [C@]1([C@@H](CN(Cc2cnc(nc2)c2c(C)cccc2)CC1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C23H31N3O2/c1-17-5-3-4-6-21(17)22-24-13-19(14-25-22)16-26-10-9-23(27,18(2)15-26)20-7-11-28-12-8-20/h3-6,13-14,18,20,27H,7-12,15-16H2,1-2H3/t18-,23+/m1/s1
• InChIKey: JBNAEAKKQDIKEC-JPYJTQIMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.051697392
• LogD (pH = 7.4): 1.8431123
• Log P: 2.8003943
• 摩尔折射率: 123.0411 cm^3
• 极化性: 44.065624 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.02
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4