1-[(4-chlorophenyl)methyl]-6-oxo-N-[3-(pyridin-3-yloxy)propyl]piperidine-3-carboxamide

• ChemBase编号: 553297
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCOc1cnccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCCOc1cccnc1
• InChI: InChI=1S/C21H24ClN3O3/c22-18-7-4-16(5-8-18)14-25-15-17(6-9-20(25)26)21(27)24-11-2-12-28-19-3-1-10-23-13-19/h1,3-5,7-8,10,13,17H,2,6,9,11-12,14-15H2,(H,24,27)
• InChIKey: XDPFLCBQSNUZGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-[3-(pyridin-3-yloxy)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-[3-(pyridin-3-yloxy)propyl]piperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-6-oxo-N-[3-(3-pyridinyloxy)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.726864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6290175
• LogD (pH = 7.4): 1.6979032
• Log P: 1.6988755
• 摩尔折射率: 107.2385 cm^3
• 极化性: 41.689125 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.94
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8