ethyl 2-(1-{6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-amido}cyclohexyl)acetate

• ChemBase编号: 519034
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)CCC(C(=O)NC2(CC(=O)OCC)CCCCC2)C1)CCc1ncccc1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C23H33N3O4/c1-2-30-21(28)16-23(12-5-3-6-13-23)25-22(29)18-9-10-20(27)26(17-18)15-11-19-8-4-7-14-24-19/h4,7-8,14,18H,2-3,5-6,9-13,15-17H2,1H3,(H,25,29)
• InChIKey: XQGHFDFPPPRPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-amido}cyclohexyl)acetate
• IUPAC传统名: ethyl 2-(1-{6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-amido}cyclohexyl)acetate
• 别名: ethyl {1-[({6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinyl}carbonyl)amino]cyclohexyl}acetate

理论计算性质

JChem

• Acid pKa: 15.260053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.60607
• LogD (pH = 7.4): 1.649459
• Log P: 1.6500435
• 摩尔折射率: 112.3988 cm^3
• 极化性: 44.321907 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.15
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7