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

• ChemBase编号: 406442
• 分子式: C20H28F2N2O3
• 平均质量: 382.4447264
• 单一同位素质量: 382.20679921
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)c(c(ccc1F)C)F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C20H28F2N2O3/c1-14-4-5-16(21)18(19(14)22)20(26)24-7-6-17(15(13-24)3-2-10-25)23-8-11-27-12-9-23/h4-5,15,17,25H,2-3,6-13H2,1H3/t15-,17+/m1/s1
• InChIKey: LRFOCPHVFIJLLP-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2,6-difluoro-3-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2,6-difluoro-3-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2,6-difluoro-3-methylbenzoyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.02

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2539439
• LogD (pH = 7.4): 1.4121741
• Log P: 1.8101515
• 摩尔折射率: 100.4765 cm^3
• 极化性: 37.823376 Å^3
• 极化表面积: 53.01 Å^2