(3S,4R)-4-methyl-1-[3-(morpholin-4-yl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 453979
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C17H24N2O4/c1-17(22)5-6-19(12-15(17)20)16(21)13-3-2-4-14(11-13)18-7-9-23-10-8-18/h2-4,11,15,20,22H,5-10,12H2,1H3/t15-,17+/m0/s1
• InChIKey: CGCWAGDVDXPICC-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0691209
• LogD (pH = 7.4): 0.06912283
• Log P: 0.06912323
• 摩尔折射率: 87.8925 cm^3
• 极化性: 33.22542 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.04
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 2