(3S,4S)-4-{[(6-methyl-2-phenylpyrimidin-4-yl)amino]methyl}piperidin-3-ol

• ChemBase编号: 826647
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(nc(cc1NC[C@H]1[C@H](O)CNCC1)C)c1ccccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNc1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-12-9-16(19-10-14-7-8-18-11-15(14)22)21-17(20-12)13-5-3-2-4-6-13/h2-6,9,14-15,18,22H,7-8,10-11H2,1H3,(H,19,20,21)/t14-,15+/m0/s1
• InChIKey: BWROFYHDOHAMFN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{[(6-methyl-2-phenylpyrimidin-4-yl)amino]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-{[(6-methyl-2-phenylpyrimidin-4-yl)amino]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-{[(6-methyl-2-phenylpyrimidin-4-yl)amino]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.546446
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3339553
• LogD (pH = 7.4): -0.49323255
• Log P: 1.8301136
• 摩尔折射率: 99.4693 cm^3
• 极化性: 34.18596 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 3
• Log P: 1.12
• LOG S: -1.32
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4