ethyl 3-{[(1-cycloheptylpiperidin-3-yl)carbamoyl]amino}propanoate

• ChemBase编号: 553070
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: N1(CC(NC(=O)NCCC(=O)OCC)CCC1)C1CCCCCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H33N3O3/c1-2-24-17(22)11-12-19-18(23)20-15-8-7-13-21(14-15)16-9-5-3-4-6-10-16/h15-16H,2-14H2,1H3,(H2,19,20,23)
• InChIKey: MGCNXSBKMICBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[(1-cycloheptylpiperidin-3-yl)carbamoyl]amino}propanoate
• IUPAC传统名: ethyl 3-{[(1-cycloheptylpiperidin-3-yl)carbamoyl]amino}propanoate
• 别名: ethyl N-{[(1-cycloheptyl-3-piperidinyl)amino]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.239525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3585489
• LogD (pH = 7.4): -0.08173685
• Log P: 2.0292647
• 摩尔折射率: 94.0832 cm^3
• 极化性: 37.071556 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.55
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5