2-[2-(2-methoxyethyl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)aniline

• ChemBase编号: 497329
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C(=O)(N1C(CCOC)CCCC1)c1c(NCc2sccc2)cccc1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1ccccc1NCc1cccs1
• InChI: InChI=1S/C20H26N2O2S/c1-24-13-11-16-7-4-5-12-22(16)20(23)18-9-2-3-10-19(18)21-15-17-8-6-14-25-17/h2-3,6,8-10,14,16,21H,4-5,7,11-13,15H2,1H3
• InChIKey: IEWYZOFMZHQDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyethyl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)aniline
• IUPAC传统名: 2-[2-(2-methoxyethyl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)aniline
• 别名: (2-{[2-(2-methoxyethyl)piperidin-1-yl]carbonyl}phenyl)(2-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 16.656689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9544287
• LogD (pH = 7.4): 3.9544876
• Log P: 3.9544883
• 摩尔折射率: 104.3472 cm^3
• 极化性: 39.08173 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: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.61
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7