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

• ChemBase编号: 587268
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)C2CCN(CC2)C2CCCCC2)COC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C21H33N3O3/c1-15-11-19(27-23-15)12-17-13-26-14-20(17)22-21(25)16-7-9-24(10-8-16)18-5-3-2-4-6-18/h11,16-18,20H,2-10,12-14H2,1H3,(H,22,25)/t17-,20+/m1/s1
• InChIKey: WXOOUDYFBYTRGB-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7703239
• LogD (pH = 7.4): -0.9439747
• Log P: 1.6982158
• 摩尔折射率: 104.8906 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: 1.81
• LOG S: -3.48
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5