[(3S,5R)-5-[(dimethylamino)methyl]-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 791172
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-22-10-19(20(23-15)18-7-5-4-6-8-18)21(27)25-12-16(11-24(2)3)9-17(13-25)14-26/h4-8,10,16-17,26H,9,11-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: JHKUDMGLMZTGLE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.111836
• LogD (pH = 7.4): -0.7255401
• Log P: 1.3750417
• 摩尔折射率: 107.4545 cm^3
• 极化性: 42.090126 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.68
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5