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

• ChemBase编号: 345362
• 分子式: C29H30FN5O2S
• 平均质量: 531.6442032
• 单一同位素质量: 531.21042445
• SMILES: N1(c2ncccc2)CCN(Cc2cc(c3ccc(cc3)F)ccc2OCC(=O)NC(c2nccs2)C)CC1
• Canonical SMILES: O=C(NC(c1nccs1)C)COc1ccc(cc1CN1CCN(CC1)c1ccccn1)c1ccc(cc1)F
• InChI: InChI=1S/C29H30FN5O2S/c1-21(29-32-12-17-38-29)33-28(36)20-37-26-10-7-23(22-5-8-25(30)9-6-22)18-24(26)19-34-13-15-35(16-14-34)27-4-2-3-11-31-27/h2-12,17-18,21H,13-16,19-20H2,1H3,(H,33,36)
• InChIKey: UJBSEKKNOIPIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[(4'-fluoro-3-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-4-biphenylyl)oxy]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.387873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5100195
• LogD (pH = 7.4): 4.2759542
• Log P: 4.5818367
• 摩尔折射率: 147.5671 cm^3
• 极化性: 57.373062 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.53
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9