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

• ChemBase编号: 753891
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)c2ncccc2)CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C26H34N4O4/c1-2-33-26(32)29-16-14-28(15-17-29)18-21-8-10-23(11-9-21)34-20-22-6-5-13-30(19-22)25(31)24-7-3-4-12-27-24/h3-4,7-12,22H,2,5-6,13-20H2,1H3
• InChIKey: IXJHAQCZJGASKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5146406
• LogD (pH = 7.4): 2.529918
• Log P: 2.5852945
• 摩尔折射率: 130.3405 cm^3
• 极化性: 50.29628 Å^3
• 极化表面积: 75.21 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: 3.06
• LOG S: -4.68
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6