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

• ChemBase编号: 315316
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)c2ccncc2)CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C26H34N4O4/c1-2-33-26(32)29-16-14-28(15-17-29)18-21-5-7-24(8-6-21)34-20-22-4-3-13-30(19-22)25(31)23-9-11-27-12-10-23/h5-12,22H,2-4,13-20H2,1H3
• InChIKey: GNBDNMQNJSEHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[1-(pyridine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(pyridine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-{4-[(1-isonicotinoyl-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): 1.1259377
• LogD (pH = 7.4): 2.1440315
• Log P: 2.1994443
• 摩尔折射率: 130.7125 cm^3
• 极化性: 50.29073 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: -4.49
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6