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

• ChemBase编号: 847930
• 分子式: C30H36FN3O3S
• 平均质量: 537.6885432
• 单一同位素质量: 537.24614125
• SMILES: C(=O)(N1C(CCOc2c(ccc(c2)CN2CCN(c3ccc(cc3)F)CC2)OC)CCCC1)c1sccc1
• Canonical SMILES: COc1ccc(cc1OCCC1CCCCN1C(=O)c1cccs1)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C30H36FN3O3S/c1-36-27-12-7-23(22-32-15-17-33(18-16-32)25-10-8-24(31)9-11-25)21-28(27)37-19-13-26-5-2-3-14-34(26)30(35)29-6-4-20-38-29/h4,6-12,20-21,26H,2-3,5,13-19,22H2,1H3
• InChIKey: GMKCETWSPWCXON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.681872
• LogD (pH = 7.4): 5.216941
• Log P: 5.4629292
• 摩尔折射率: 150.8204 cm^3
• 极化性: 57.181656 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 5.2
• LOG S: -6.22
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8