1-acetyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide

• ChemBase编号: 584344
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)C)CCC(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H25N3O4/c1-11-7-15(24-19-11)8-14-9-23-10-16(14)18-17(22)13-3-5-20(6-4-13)12(2)21/h7,13-14,16H,3-6,8-10H2,1-2H3,(H,18,22)/t14-,16+/m1/s1
• InChIKey: VZQLAKNGLIHJRE-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide
• 别名: 1-acetyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.94705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87416613
• LogD (pH = 7.4): -0.8741604
• Log P: -0.8741603
• 摩尔折射率: 88.1476 cm^3
• 极化性: 33.745327 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.24
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4