(3R,4R)-4-amino-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-3-ol

• ChemBase编号: 324569
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-11-13(17(23)21-8-7-14(18)15(22)10-21)9-19-16(20-11)12-5-3-2-4-6-12/h2-6,9,14-15,22H,7-8,10,18H2,1H3/t14-,15-/m1/s1
• InChIKey: VXHOCCHRZLDWRB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[(4-methyl-2-phenylpyrimidin-5-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.219432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7548647
• LogD (pH = 7.4): -1.6052499
• Log P: 0.377653
• 摩尔折射率: 98.0756 cm^3
• 极化性: 34.038673 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.38
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2