ethyl 1-[(3-{[1-(pyridine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate

• ChemBase编号: 546404
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(C(=O)OCC)CCCC1)Cc1cc(OC2CCN(C(=O)c3ncccc3)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C26H33N3O4/c1-2-32-26(31)24-11-4-6-15-29(24)19-20-8-7-9-22(18-20)33-21-12-16-28(17-13-21)25(30)23-10-3-5-14-27-23/h3,5,7-10,14,18,21,24H,2,4,6,11-13,15-17,19H2,1H3
• InChIKey: OIHVCWBYZXZKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-{[1-(pyridine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[(3-{[1-(pyridine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• 别名: ethyl 1-(3-{[1-(2-pyridinylcarbonyl)-4-piperidinyl]oxy}benzyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9278667
• LogD (pH = 7.4): 3.009648
• Log P: 3.076032
• 摩尔折射率: 126.4174 cm^3
• 极化性: 49.15453 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.6
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6