N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-4-(4-chlorophenoxy)piperidine-4-carboxamide

• ChemBase编号: 423665
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)N[C@H]1[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H25ClN2O2/c20-15-3-5-16(6-4-15)24-19(7-9-21-10-8-19)18(23)22-17-12-13-1-2-14(17)11-13/h3-6,13-14,17,21H,1-2,7-12H2,(H,22,23)/t13-,14+,17+/m0/s1
• InChIKey: VSHDNMQWODHKAP-JJRVBVJISA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-4-(4-chlorophenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-4-(4-chlorophenoxy)piperidine-4-carboxamide
• 别名: N-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-yl]-4-(4-chlorophenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.345082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45795065
• LogD (pH = 7.4): 0.55281323
• Log P: 2.7292092
• 摩尔折射率: 93.9569 cm^3
• 极化性: 37.35613 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.28
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4