(3R,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 430663
• 分子式: C18H24FNO4
• 平均质量: 337.3858632
• 单一同位素质量: 337.16893647
• SMILES: C(=O)(N1C[C@@H]([C@H](CC1)CO)O)C1(c2ccc(cc2)F)CCOCC1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H24FNO4/c19-15-3-1-14(2-4-15)18(6-9-24-10-7-18)17(23)20-8-5-13(12-21)16(22)11-20/h1-4,13,16,21-22H,5-12H2/t13-,16+/m1/s1
• InChIKey: CAPQXWONCLDWCF-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4159031
• LogD (pH = 7.4): 0.41590324
• Log P: 0.41590327
• 摩尔折射率: 87.6274 cm^3
• 极化性: 33.833687 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: 0.36
• LOG S: -1.97
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3