4-fluoro-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide

• ChemBase编号: 316392
• 分子式: C27H31FN4O2
• 平均质量: 462.5590432
• 单一同位素质量: 462.24310447
• SMILES: C(=O)(NCC(Oc1ccc(CN2CCN(Cc3cnccc3)CC2)cc1)C)c1ccc(cc1)F
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C27H31FN4O2/c1-21(17-30-27(33)24-6-8-25(28)9-7-24)34-26-10-4-22(5-11-26)19-31-13-15-32(16-14-31)20-23-3-2-12-29-18-23/h2-12,18,21H,13-17,19-20H2,1H3,(H,30,33)
• InChIKey: UWCKYWIZDKVBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide
• IUPAC传统名: 4-fluoro-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide
• 别名: 4-fluoro-N-[2-(4-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.731426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2229373
• LogD (pH = 7.4): 2.9661417
• Log P: 3.5462058
• 摩尔折射率: 132.269 cm^3
• 极化性: 50.666485 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -3.94
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9