3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 694058
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C20H20FNO4/c21-13-6-4-12(5-7-13)14-8-9-22(10-17(14)24)20(25)15-11-26-18-3-1-2-16(23)19(15)18/h4-7,11,14,17,24H,1-3,8-10H2/t14-,17+/m0/s1
• InChIKey: DRVZWYSJSCGVGQ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 14.367982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9003975
• LogD (pH = 7.4): 1.9003975
• Log P: 1.9003975
• 摩尔折射率: 94.0299 cm^3
• 极化性: 35.153057 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.41
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 2