4-(4-chlorophenoxy)-N-[(3S,4R)-4-methoxyoxolan-3-yl]piperidine-4-carboxamide

• ChemBase编号: 424772
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)N[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1NC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O4/c1-22-15-11-23-10-14(15)20-16(21)17(6-8-19-9-7-17)24-13-4-2-12(18)3-5-13/h2-5,14-15,19H,6-11H2,1H3,(H,20,21)/t14-,15-/m0/s1
• InChIKey: GPRAQSGYVPTULO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-[(3S,4R)-4-methoxyoxolan-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-[(3S,4R)-4-methoxyoxolan-3-yl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.892788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1468232
• LogD (pH = 7.4): -1.1358304
• Log P: 1.0402995
• 摩尔折射率: 89.7841 cm^3
• 极化性: 35.839363 Å^3
• 极化表面积: 68.82 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: 2
• Log P: 1.9
• LOG S: -3.41
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 5