(3R,4R)-4-ethyl-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 628124
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)c2cc(N3CCOCC3)c(cc2)OC)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(c(c1)N1CCOCC1)OC
• InChI: InChI=1S/C19H28N2O5/c1-3-19(24)6-7-21(13-17(19)22)18(23)14-4-5-16(25-2)15(12-14)20-8-10-26-11-9-20/h4-5,12,17,22,24H,3,6-11,13H2,1-2H3/t17-,19-/m1/s1
• InChIKey: OHPOEHABCAKGRZ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[4-methoxy-3-(morpholin-4-yl)benzoyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(4-methoxy-3-morpholin-4-ylbenzoyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.43397406
• LogD (pH = 7.4): 0.4339739
• Log P: 0.43397436
• 摩尔折射率: 98.8797 cm^3
• 极化性: 37.600296 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.35
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 4