2-(2,4-difluorophenoxy)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 343518
• 分子式: C19H26F2N2O4
• 平均质量: 384.4175464
• 单一同位素质量: 384.18606376
• SMILES: N1(C(=O)COc2c(cc(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)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H26F2N2O4/c20-16-1-2-18(17(21)8-16)27-13-19(25)23-10-14(7-15(11-23)12-24)9-22-3-5-26-6-4-22/h1-2,8,14-15,24H,3-7,9-13H2/t14-,15-/m1/s1
• InChIKey: MJQQVMIFYLKZHI-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: [(3R*,5R*)-1-[(2,4-difluorophenoxy)acetyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.400066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2756768
• LogD (pH = 7.4): 0.2562385
• Log P: 0.49968535
• 摩尔折射率: 96.2005 cm^3
• 极化性: 37.000256 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.61
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6