[(3S,5R)-1-(3-fluoropyridine-2-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 443364
• 分子式: C17H26FN3O3
• 平均质量: 339.4050432
• 单一同位素质量: 339.19581993
• SMILES: N1(C(=O)c2ncccc2F)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1ncccc1F)C
• InChI: InChI=1S/C17H26FN3O3/c1-20(6-7-24-2)9-13-8-14(12-22)11-21(10-13)17(23)16-15(18)4-3-5-19-16/h3-5,13-14,22H,6-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: BPFWLRPPIKBJEG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(3-fluoropyridine-2-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(3-fluoropyridine-2-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-[(3-fluoropyridin-2-yl)carbonyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.256394
• LogD (pH = 7.4): -1.7689497
• Log P: 0.03395711
• 摩尔折射率: 90.1326 cm^3
• 极化性: 34.358746 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.3
• LOG S: -3.02
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7