N-[2-(benzyloxy)ethyl]-1-(carbamoylmethyl)piperidine-4-carboxamide

• ChemBase编号: 791391
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(C1CCN(CC(=O)N)CC1)NCCOCc1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCCOCc1ccccc1
• InChI: InChI=1S/C17H25N3O3/c18-16(21)12-20-9-6-15(7-10-20)17(22)19-8-11-23-13-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H2,18,21)(H,19,22)
• InChIKey: YMMWKJWXXZYPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-1-(carbamoylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-1-(carbamoylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(benzyloxy)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.549773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8073541
• LogD (pH = 7.4): -0.24293263
• Log P: 0.028551867
• 摩尔折射率: 88.6518 cm^3
• 极化性: 34.494778 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: 0.26
• LOG S: -3.06
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8