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

• ChemBase编号: 501760
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(C1(CCN(CC1)C)c1ccccc1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CN1CCC(CC1)(C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)c1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-16-12-19(28-24-16)13-17-14-27-15-20(17)23-21(26)22(8-10-25(2)11-9-22)18-6-4-3-5-7-18/h3-7,12,17,20H,8-11,13-15H2,1-2H3,(H,23,26)/t17-,20+/m1/s1
• InChIKey: UDOGIRZAOIJZLC-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.903938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4849616
• LogD (pH = 7.4): 0.19767547
• Log P: 1.5887636
• 摩尔折射率: 108.4724 cm^3
• 极化性: 41.734257 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: 1.1
• LOG S: -2.94
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5