(3S,4S)-4-methyl-1-(3-phenoxybenzoyl)piperidine-3,4-diol

• ChemBase编号: 783870
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: N1(C(=O)c2cc(Oc3ccccc3)ccc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H21NO4/c1-19(23)10-11-20(13-17(19)21)18(22)14-6-5-9-16(12-14)24-15-7-3-2-4-8-15/h2-9,12,17,21,23H,10-11,13H2,1H3/t17-,19-/m0/s1
• InChIKey: IUOQFYKYJNVCNW-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-(3-phenoxybenzoyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-(3-phenoxybenzoyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-(3-phenoxybenzoyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6798669
• LogD (pH = 7.4): 1.6798667
• Log P: 1.679867
• 摩尔折射率: 90.6302 cm^3
• 极化性: 35.050163 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 1.81
• LOG S: -3.13
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3