ethyl 1-(cyclopentylmethyl)-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 609442
• 分子式: C17H31NO3
• 平均质量: 297.43294
• 单一同位素质量: 297.23039386
• SMILES: C1(C(=O)OCC)(CN(CC2CCCC2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CC1CCCC1)C(=O)OCC
• InChI: InChI=1S/C17H31NO3/c1-3-21-16(19)17(10-12-20-2)9-6-11-18(14-17)13-15-7-4-5-8-15/h15H,3-14H2,1-2H3
• InChIKey: AIBXUOHFGCOFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopentylmethyl)-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopentylmethyl)-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(cyclopentylmethyl)-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66964376
• LogD (pH = 7.4): 0.15944892
• Log P: 2.798635
• 摩尔折射率: 84.6596 cm^3
• 极化性: 33.565548 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.86
• LOG S: -1.88
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5