1-(carbamoylmethyl)-N-{2-[(4-chlorophenyl)methoxy]ethyl}piperidine-4-carboxamide

• ChemBase编号: 735355
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: C(=O)(C1CCN(CC(=O)N)CC1)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClN3O3/c18-15-3-1-13(2-4-15)12-24-10-7-20-17(23)14-5-8-21(9-6-14)11-16(19)22/h1-4,14H,5-12H2,(H2,19,22)(H,20,23)
• InChIKey: AKEOSPQTLWAEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{2-[(4-chlorophenyl)methoxy]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{2-[(4-chlorophenyl)methoxy]ethyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[(4-chlorobenzyl)oxy]ethyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.896912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2033094
• LogD (pH = 7.4): 0.36111203
• Log P: 0.63259655
• 摩尔折射率: 93.4566 cm^3
• 极化性: 36.387783 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 0.86
• LOG S: -2.51
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8