N-(2-{[(3R,5S)-5-(3-fluorophenoxymethyl)piperidin-3-yl]formamido}ethyl)acetamide

• ChemBase编号: 329805
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: [C@@H]1(C(=O)NCCNC(=O)C)C[C@H](COc2cc(F)ccc2)CNC1
• Canonical SMILES: CC(=O)NCCNC(=O)[C@H]1CNC[C@H](C1)COc1cccc(c1)F
• InChI: InChI=1S/C17H24FN3O3/c1-12(22)20-5-6-21-17(23)14-7-13(9-19-10-14)11-24-16-4-2-3-15(18)8-16/h2-4,8,13-14,19H,5-7,9-11H2,1H3,(H,20,22)(H,21,23)/t13-,14+/m0/s1
• InChIKey: VKPGBGWUTWXLIP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3R,5S)-5-(3-fluorophenoxymethyl)piperidin-3-yl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[(3R,5S)-5-(3-fluorophenoxymethyl)piperidin-3-yl]formamido}ethyl)acetamide
• 别名: (3R,5S)-N-[2-(acetylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.77657
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2322106
• LogD (pH = 7.4): -2.047697
• Log P: -0.07855963
• 摩尔折射率: 87.8116 cm^3
• 极化性: 34.189045 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.2
• LOG S: -2.04
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7