1-({[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 642712
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(N[C@@H]([C@H](c1ccc(cc1)O)O)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)NC(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H25N3O4/c1-11(16(23)12-2-4-14(21)5-3-12)19-15(22)10-20-8-6-13(7-9-20)17(18)24/h2-5,11,13,16,21,23H,6-10H2,1H3,(H2,18,24)(H,19,22)/t11-,16-/m1/s1
• InChIKey: UIXQRBHZOMMYRJ-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.474831
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.3139422
• LogD (pH = 7.4): -0.7347147
• Log P: -0.44179785
• 摩尔折射率: 89.9705 cm^3
• 极化性: 35.04905 Å^3
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.4
• LOG S: -2.03
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 6