N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 385200
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN2CCC(CC2)c2ccccc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-16-11-20(28-24-16)12-19-14-27-15-21(19)23-22(26)13-25-9-7-18(8-10-25)17-5-3-2-4-6-17/h2-6,11,18-19,21H,7-10,12-15H2,1H3,(H,23,26)/t19-,21+/m1/s1
• InChIKey: YOUBIOQWCFQAAI-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.73563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.415833
• LogD (pH = 7.4): 1.2212797
• Log P: 1.5750072
• 摩尔折射率: 108.3647 cm^3
• 极化性: 41.66041 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 2.0
• LOG S: -3.7
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6