4-[4-(4-fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanamide

• ChemBase编号: 128434
• 分子式: C28H30FN3OS
• 平均质量: 475.6207032
• 单一同位素质量: 475.20936182
• SMILES: C1CN(CCN1CCCC(=O)NC1c2ccccc2CSc2ccccc12)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)CCCC(=O)NC1c2ccccc2SCc2c1cccc2
• InChI: InChI=1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)
• InChIKey: WFNRNNUZFPVBSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanamide
• IUPAC传统名: monatepil
• 别名: Monatepil

登记号

• CAS号: 103379-03-9
• PubChem SID: 162222741
• PubChem CID: 60810
• 维基百科标题: Monatepil

理论计算性质

• Acid pKa: 13.288235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7707107
• LogD (pH = 7.4): 4.538763
• Log P: 5.275882
• 摩尔折射率: 139.2691 cm^3
• 极化性: 53.036728 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false