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

• ChemBase编号: 503356
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C23H36N2O3/c1-18(2)16-19-5-7-20(8-6-19)23(27)25-10-9-22(21(17-25)4-3-13-26)24-11-14-28-15-12-24/h5-8,18,21-22,26H,3-4,9-17H2,1-2H3/t21-,22+/m1/s1
• InChIKey: AJHLNQNUDKGKPQ-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[4-(2-methylpropyl)benzoyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[4-(2-methylpropyl)benzoyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(4-isobutylbenzoyl)-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): 0.5445818
• LogD (pH = 7.4): 2.2422895
• Log P: 2.700904
• 摩尔折射率: 113.7943 cm^3
• 极化性: 43.926502 Å^3
• 极化表面积: 53.01 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: 1.8
• LOG S: -3.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7