3-[(3R,4S)-4-(morpholin-4-yl)-1-(2,4,5-trimethylbenzoyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 546159
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)c2cc(c(cc2C)C)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C22H34N2O3/c1-16-13-18(3)20(14-17(16)2)22(26)24-7-6-21(19(15-24)5-4-10-25)23-8-11-27-12-9-23/h13-14,19,21,25H,4-12,15H2,1-3H3/t19-,21+/m1/s1
• InChIKey: QUKRAIJBOZJIRB-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(2,4,5-trimethylbenzoyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(2,4,5-trimethylbenzoyl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(2,4,5-trimethylbenzoyl)piperidin-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): 0.38503373
• LogD (pH = 7.4): 2.0859094
• Log P: 2.5515904
• 摩尔折射率: 110.1261 cm^3
• 极化性: 41.932163 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.05
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5