(3R,4R)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 742241
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cc(ccc1Cl)N1CCCCC1
• InChI: InChI=1S/C19H27ClN2O3/c1-2-19(25)8-11-22(13-17(19)23)18(24)15-12-14(6-7-16(15)20)21-9-4-3-5-10-21/h6-7,12,17,23,25H,2-5,8-11,13H2,1H3/t17-,19-/m1/s1
• InChIKey: ZWUQTOITBXIWNZ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-(2-chloro-5-piperidin-1-ylbenzoyl)-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2555246
• LogD (pH = 7.4): 2.2644415
• Log P: 2.264557
• 摩尔折射率: 100.2888 cm^3
• 极化性: 38.08489 Å^3
• 极化表面积: 64.01 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: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3