3-[(3R,4S)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 545479
• 分子式: C20H28F2N2O4
• 平均质量: 398.4441264
• 单一同位素质量: 398.20171383
• SMILES: N1(C(=O)c2cc(c(c(c2)F)OC)F)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc(F)c(c(c1)F)OC
• InChI: InChI=1S/C20H28F2N2O4/c1-27-19-16(21)11-15(12-17(19)22)20(26)24-5-4-18(14(13-24)3-2-8-25)23-6-9-28-10-7-23/h11-12,14,18,25H,2-10,13H2,1H3/t14-,18+/m1/s1
• InChIKey: LXXDURXWYFKZNL-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3,5-difluoro-4-methoxybenzoyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9930869
• LogD (pH = 7.4): 0.69687027
• Log P: 1.1390588
• 摩尔折射率: 101.8985 cm^3
• 极化性: 38.618404 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: 0.89
• LOG S: -2.87
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6