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

• ChemBase编号: 544976
• 分子式: C31H37FN4O3
• 平均质量: 532.6488832
• 单一同位素质量: 532.28496928
• SMILES: C(=O)(N1C(CCOc2c(ccc(c2)CN2CCN(c3ccc(cc3)F)CC2)OC)CCCC1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1OCCC1CCCCN1C(=O)c1cccnc1)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C31H37FN4O3/c1-38-29-12-7-24(23-34-16-18-35(19-17-34)27-10-8-26(32)9-11-27)21-30(29)39-20-13-28-6-2-3-15-36(28)31(37)25-5-4-14-33-22-25/h4-5,7-12,14,21-22,28H,2-3,6,13,15-20,23H2,1H3
• InChIKey: VWYQLENPFRIVBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5463917
• LogD (pH = 7.4): 4.0863247
• Log P: 4.3323755
• 摩尔折射率: 151.7736 cm^3
• 极化性: 57.606667 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.29
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 8