3-[(3R,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 495942
• 分子式: C20H28F2N2O4
• 平均质量: 398.4441264
• 单一同位素质量: 398.20171383
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)c1c(OC(F)F)cccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccccc1OC(F)F
• InChI: InChI=1S/C20H28F2N2O4/c21-20(22)28-18-6-2-1-5-16(18)19(26)24-8-7-17(15(14-24)4-3-11-25)23-9-12-27-13-10-23/h1-2,5-6,15,17,20,25H,3-4,7-14H2/t15-,17+/m1/s1
• InChIKey: RIENXGBSWUPIBM-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[2-(difluoromethoxy)benzoyl]-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): -0.3379747
• LogD (pH = 7.4): 1.3474039
• Log P: 1.7804132
• 摩尔折射率: 101.4746 cm^3
• 极化性: 38.68416 Å^3
• 极化表面积: 62.24 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: 0.38
• LOG S: -2.43
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7