N-[2-(benzyloxy)ethyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 681831
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(CC(C(=O)NCCOCc2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCOCc1ccccc1
• InChI: InChI=1S/C18H24N2O3/c21-17-9-6-15(12-20(17)16-7-8-16)18(22)19-10-11-23-13-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,19,22)
• InChIKey: NZAFEAFACVXTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-1-cyclopropyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.63649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0270828
• LogD (pH = 7.4): 1.027083
• Log P: 1.027083
• 摩尔折射率: 87.4277 cm^3
• 极化性: 34.080833 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7