2-(2,4-difluorophenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 864815
• 分子式: C20H28F2N2O3
• 平均质量: 382.4447264
• 单一同位素质量: 382.20679921
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)F)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H28F2N2O3/c21-17-4-3-15(18(22)13-17)12-20(26)24-6-5-19(16(14-24)2-1-9-25)23-7-10-27-11-8-23/h3-4,13,16,19,25H,1-2,5-12,14H2/t16-,19+/m1/s1
• InChIKey: AKMAGSVYIZBRMD-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 3-{(3R*,4S*)-1-[(2,4-difluorophenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8896156
• LogD (pH = 7.4): 0.81124604
• Log P: 1.2768954
• 摩尔折射率: 99.4867 cm^3
• 极化性: 38.09709 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6