[(3S,5R)-1-(3,4-difluorobenzoyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 605190
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O3/c19-16-2-1-15(8-17(16)20)18(24)22-10-13(7-14(11-22)12-23)9-21-3-5-25-6-4-21/h1-2,8,13-14,23H,3-7,9-12H2/t13-,14+/m1/s1
• InChIKey: JNSJMTIAEYRERR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(3,4-difluorobenzoyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(3,4-difluorobenzoyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-(3,4-difluorobenzoyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91016
• LogD (pH = 7.4): 0.6058249
• Log P: 0.8369562
• 摩尔折射率: 90.9089 cm^3
• 极化性: 34.237873 Å^3
• 极化表面积: 53.01 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: 1
• Log P: -0.22
• LOG S: -2.37
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4