N-{[(3S,4S)-1-[3-(furan-2-yl)benzoyl]-3-hydroxypiperidin-4-yl]methyl}propanamide

• ChemBase编号: 356950
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)c2cc(c3occc3)ccc2)C[C@H]([C@H](CNC(=O)CC)CC1)O
• Canonical SMILES: CCC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H24N2O4/c1-2-19(24)21-12-16-8-9-22(13-17(16)23)20(25)15-6-3-5-14(11-15)18-7-4-10-26-18/h3-7,10-11,16-17,23H,2,8-9,12-13H2,1H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: PNUMJWKVYHZWKJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-[3-(furan-2-yl)benzoyl]-3-hydroxypiperidin-4-yl]methyl}propanamide
• IUPAC传统名: N-{[(3S,4S)-1-[3-(furan-2-yl)benzoyl]-3-hydroxypiperidin-4-yl]methyl}propanamide
• 别名: N-({(3S*,4S*)-1-[3-(2-furyl)benzoyl]-3-hydroxypiperidin-4-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.485152
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1365242
• LogD (pH = 7.4): 1.1365243
• Log P: 1.1365243
• 摩尔折射率: 97.9901 cm^3
• 极化性: 38.648907 Å^3
• 极化表面积: 82.78 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: 2
• Log P: 0.26
• LOG S: -3.33
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5