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

• ChemBase编号: 497839
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)C2CCN(CC2)CC)COC1
• Canonical SMILES: CCN1CCC(CC1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H27N3O3/c1-3-20-6-4-13(5-7-20)17(21)18-16-11-22-10-14(16)9-15-8-12(2)19-23-15/h8,13-14,16H,3-7,9-11H2,1-2H3,(H,18,21)/t14-,16+/m1/s1
• InChIKey: ULVSEDNJOZAZCE-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.110975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.028158
• LogD (pH = 7.4): -1.5311794
• Log P: 0.2557533
• 摩尔折射率: 88.625 cm^3
• 极化性: 34.0065 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.09
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5