(3R,4S)-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 856590
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)c2cc(N3CCOCC3)c(cc2)OC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C19H28N2O4/c1-14-13-21(7-6-19(14,2)23)18(22)15-4-5-17(24-3)16(12-15)20-8-10-25-11-9-20/h4-5,12,14,23H,6-11,13H2,1-3H3/t14-,19+/m1/s1
• InChIKey: PGPRWRIHNLVMCY-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[4-methoxy-3-(4-morpholinyl)benzoyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0810698
• LogD (pH = 7.4): 1.0810702
• Log P: 1.0810702
• 摩尔折射率: 97.675 cm^3
• 极化性: 36.950413 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.5
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3