2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 632583
• 分子式: C19H27FN2O4
• 平均质量: 366.4270832
• 单一同位素质量: 366.19548557
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H27FN2O4/c20-17-8-14(1-2-18(17)24)9-19(25)22-11-15(7-16(12-22)13-23)10-21-3-5-26-6-4-21/h1-2,8,15-16,23-24H,3-7,9-13H2/t15-,16-/m1/s1
• InChIKey: DLDVQNNFFQBZSF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: 2-fluoro-4-{2-[(3R*,5R*)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 8.437918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4035567
• LogD (pH = 7.4): 0.08847019
• Log P: 0.1549289
• 摩尔折射率: 96.7248 cm^3
• 极化性: 37.17928 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -1.71
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5