ethyl 3-({3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}amino)propanoate

• ChemBase编号: 484000
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H31N3O3/c1-3-26-19(24)11-13-21-20(25)23-14-7-10-18(16-23)22(2)15-12-17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-16H2,1-2H3,(H,21,25)
• InChIKey: ZOVZXONIXJKKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}amino)propanoate
• IUPAC传统名: ethyl 3-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonylamino}propanoate
• 别名: ethyl N-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.416285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1654651
• LogD (pH = 7.4): 0.43984416
• Log P: 2.0222359
• 摩尔折射率: 102.7323 cm^3
• 极化性: 39.941315 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7