3-[(3R,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 689831
• 分子式: C20H28F2N2O4
• 平均质量: 398.4441264
• 单一同位素质量: 398.20171383
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)c(c(ccc1F)OC)F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1c(F)ccc(c1F)OC
• InChI: InChI=1S/C20H28F2N2O4/c1-27-17-5-4-15(21)18(19(17)22)20(26)24-7-6-16(14(13-24)3-2-10-25)23-8-11-28-12-9-23/h4-5,14,16,25H,2-3,6-13H2,1H3/t14-,16+/m1/s1
• InChIKey: XGMBLQMHVKHQFN-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2,6-difluoro-3-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): -0.9147414
• LogD (pH = 7.4): 0.74750966
• Log P: 1.1390588
• 摩尔折射率: 101.8985 cm^3
• 极化性: 38.621403 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: -0.19
• LOG S: -3.25
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6