(3R,4R)-3-methyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 642713
• 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(Cc2nc(cc(n2)C)c2ccccc2)CC1)C)(C1CCOCC1)O
• Canonical SMILES: Cc1nc(CN2CC[C@@]([C@@H](C2)C)(O)C2CCOCC2)nc(c1)c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-17-15-26(11-10-23(17,27)20-8-12-28-13-9-20)16-22-24-18(2)14-21(25-22)19-6-4-3-5-7-19/h3-7,14,17,20,27H,8-13,15-16H2,1-2H3/t17-,23+/m1/s1
• InChIKey: ATJPIPKVQWJVMH-HXOBKFHXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2507887
• LogD (pH = 7.4): 2.5423353
• Log P: 2.6604257
• 摩尔折射率: 111.4552 cm^3
• 极化性: 44.754025 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: 2.66
• LOG S: -3.25
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4