3-[(3R,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 417080
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: [C@H]1([C@@H](CN(CC1)C/C=C/c1ccc(F)cc1)CCCO)N1CCOCC1
• Canonical SMILES: OCCC[C@@H]1CN(C/C=C/c2ccc(cc2)F)CC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C21H31FN2O2/c22-20-7-5-18(6-8-20)3-1-10-23-11-9-21(19(17-23)4-2-14-25)24-12-15-26-16-13-24/h1,3,5-8,19,21,25H,2,4,9-17H2/b3-1+/t19-,21+/m1/s1
• InChIKey: FZGDNCSBEDSSDN-RKCGTWKQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-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): -1.7509111
• LogD (pH = 7.4): 0.739194
• Log P: 2.4073482
• 摩尔折射率: 105.2084 cm^3
• 极化性: 40.33907 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.52
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7