[(3S,5R)-5-[(dimethylamino)methyl]-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methanol

• ChemBase编号: 386282
• 分子式: C17H28FN5O2
• 平均质量: 353.4349232
• 单一同位素质量: 353.22270338
• SMILES: n1c(N2C[C@H](C[C@@H](C2)CO)CN(C)C)ncc(c1N1CCOCC1)F
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H28FN5O2/c1-21(2)9-13-7-14(12-24)11-23(10-13)17-19-8-15(18)16(20-17)22-3-5-25-6-4-22/h8,13-14,24H,3-7,9-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: DKJZCBBOVQDKBR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430064
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5564532
• LogD (pH = 7.4): -1.2303843
• Log P: 0.96208274
• 摩尔折射率: 97.6017 cm^3
• 极化性: 35.863895 Å^3
• 极化表面积: 64.96 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: 1.16
• LOG S: -1.76
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5