N-[2-(benzyloxy)ethyl]-1-cyclopentylpiperidine-3-carboxamide

• ChemBase编号: 429435
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(CC(C(=O)NCCOCc2ccccc2)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCOCc1ccccc1
• InChI: InChI=1S/C20H30N2O2/c23-20(21-12-14-24-16-17-7-2-1-3-8-17)18-9-6-13-22(15-18)19-10-4-5-11-19/h1-3,7-8,18-19H,4-6,9-16H2,(H,21,23)
• InChIKey: YEUSQWUCZHOILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-1-cyclopentylpiperidine-3-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-1-cyclopentylpiperidine-3-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-1-cyclopentyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.91701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60516095
• LogD (pH = 7.4): 0.16627389
• Log P: 2.8681204
• 摩尔折射率: 97.0042 cm^3
• 极化性: 38.07938 Å^3
• 极化表面积: 41.57 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: 3.12
• LOG S: -4.27
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7