3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 713461
• 分子式: C16H23FN2O3
• 平均质量: 310.3638232
• 单一同位素质量: 310.16927083
• SMILES: [C@]1([C@H](CN(CCC(=O)NCc2ccc(F)cc2)CC1)O)(O)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H23FN2O3/c1-16(22)7-9-19(11-14(16)20)8-6-15(21)18-10-12-2-4-13(17)5-3-12/h2-5,14,20,22H,6-11H2,1H3,(H,18,21)/t14-,16+/m0/s1
• InChIKey: JAIZIUUXRKWICW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.464139
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.891658
• LogD (pH = 7.4): -1.172167
• Log P: 0.097415596
• 摩尔折射率: 81.7796 cm^3
• 极化性: 31.685923 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.05
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5