1-(2-fluorophenyl)-4-[(3-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine

• ChemBase编号: 650934
• 分子式: C27H31FN4O2S
• 平均质量: 494.6240432
• 单一同位素质量: 494.21517547
• SMILES: C(=O)(c1scnc1)N1CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(c1scnc1)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C27H31FN4O2S/c28-24-8-1-2-9-25(24)31-13-11-30(12-14-31)17-21-5-3-7-23(15-21)34-19-22-6-4-10-32(18-22)27(33)26-16-29-20-35-26/h1-3,5,7-9,15-16,20,22H,4,6,10-14,17-19H2
• InChIKey: VUFFCZCRHYLUMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[(3-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[(3-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• 别名: 1-(2-fluorophenyl)-4-(3-{[1-(1,3-thiazol-5-ylcarbonyl)-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): 2.3507702
• LogD (pH = 7.4): 3.832127
• Log P: 4.0391774
• 摩尔折射率: 137.9334 cm^3
• 极化性: 51.95475 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: 2.91
• LOG S: -4.66
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7