ethyl 2-({4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carbonyl}amino)acetate

• ChemBase编号: 358305
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1ccccc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C19H27N3O4/c1-2-26-18(24)14-20-19(25)22-12-10-15(11-13-22)8-9-17(23)21-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H,20,25)(H,21,23)
• InChIKey: RSNINPPURKETRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carbonyl}amino)acetate
• IUPAC传统名: ethyl 2-{4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carbonylamino}acetate
• 别名: ethyl N-{[4-(3-anilino-3-oxopropyl)-1-piperidinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.096761
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4284623
• LogD (pH = 7.4): 1.4284623
• Log P: 1.4284624
• 摩尔折射率: 99.2703 cm^3
• 极化性: 37.876682 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.54
• LOG S: -5.57
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6