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

• ChemBase编号: 620051
• 分子式: C29H33FN4O2
• 平均质量: 488.5963232
• 单一同位素质量: 488.25875454
• SMILES: N1(C(=O)c2cnccc2)CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H33FN4O2/c30-27-10-1-2-11-28(27)33-16-14-32(15-17-33)20-23-6-3-9-26(18-23)36-22-24-7-5-13-34(21-24)29(35)25-8-4-12-31-19-25/h1-4,6,8-12,18-19,24H,5,7,13-17,20-22H2
• InChIKey: JCRNNQNVVWSDAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3369253
• LogD (pH = 7.4): 3.82316
• Log P: 4.030273
• 摩尔折射率: 140.784 cm^3
• 极化性: 53.243336 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -5.14
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7