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

• ChemBase编号: 463318
• 分子式: C20H28F2N2O4
• 平均质量: 398.4441264
• 单一同位素质量: 398.20171383
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C20H28F2N2O4/c21-20(22)28-17-5-1-3-15(13-17)19(26)24-7-6-18(16(14-24)4-2-10-25)23-8-11-27-12-9-23/h1,3,5,13,16,18,20,25H,2,4,6-12,14H2/t16-,18+/m1/s1
• InChIKey: MGDMEGWQNIUFPA-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[3-(difluoromethoxy)benzoyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[3-(difluoromethoxy)benzoyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[3-(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): -0.35736308
• LogD (pH = 7.4): 1.3344327
• Log P: 1.7804132
• 摩尔折射率: 101.4746 cm^3
• 极化性: 38.682037 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: 0.67
• LOG S: -2.68
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7