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

• ChemBase编号: 472428
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCCOCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCOCc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c24-20(22-12-15-26-16-17-6-2-1-3-7-17)18-10-13-23(14-11-18)21(25)19-8-4-5-9-19/h1-3,6-7,18-19H,4-5,8-16H2,(H,22,24)
• InChIKey: VBSGKSJAZVOZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-1-(cyclopentylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.776286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.253338
• LogD (pH = 7.4): 2.253339
• Log P: 2.253339
• 摩尔折射率: 101.6174 cm^3
• 极化性: 39.599396 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: 2.48
• LOG S: -3.93
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7