2-(4-fluorophenyl)-N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]acetamide

• ChemBase编号: 371285
• 分子式: C27H31FN4O2
• 平均质量: 462.5590432
• 单一同位素质量: 462.24310447
• SMILES: N1(c2ncccc2)CCN(Cc2ccc(cc2)OCCCNC(=O)Cc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H31FN4O2/c28-24-9-5-22(6-10-24)20-27(33)30-14-3-19-34-25-11-7-23(8-12-25)21-31-15-17-32(18-16-31)26-4-1-2-13-29-26/h1-2,4-13H,3,14-21H2,(H,30,33)
• InChIKey: DILHXJBUAIZARL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]acetamide
• 别名: 2-(4-fluorophenyl)-N-[3-(4-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.860646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.835727
• LogD (pH = 7.4): 3.604945
• Log P: 3.9308605
• 摩尔折射率: 132.9664 cm^3
• 极化性: 50.50059 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.93
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 10