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

• ChemBase编号: 752318
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(C1(N2CCCCC2)CCCCC1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H33N3O3/c1-16-12-18(27-23-16)13-17-14-26-15-19(17)22-20(25)21(8-4-2-5-9-21)24-10-6-3-7-11-24/h12,17,19H,2-11,13-15H2,1H3,(H,22,25)/t17-,19+/m1/s1
• InChIKey: WEUYUAWQGPKHBE-MJGOQNOKSA-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]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1-piperidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.556657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8526024
• LogD (pH = 7.4): 0.8489396
• Log P: 2.1816018
• 摩尔折射率: 104.7751 cm^3
• 极化性: 40.63141 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: 1.94
• LOG S: -3.6
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5