N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 831771
• 分子式: C27H33FN4OS
• 平均质量: 480.6405232
• 单一同位素质量: 480.23591092
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(NC(Cc2scnc2)C)CC1
• Canonical SMILES: CC(Cc1cncs1)NC1CCN(CC1)c1ccc(cc1)CC(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C27H33FN4OS/c1-20(15-26-18-29-19-34-26)31-24-10-13-32(14-11-24)25-7-5-22(6-8-25)17-27(33)30-12-9-21-3-2-4-23(28)16-21/h2-8,16,18-20,24,31H,9-15,17H2,1H3,(H,30,33)
• InChIKey: BKGNKHVYYSOXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[1-methyl-2-(1,3-thiazol-5-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.192436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.941374
• LogD (pH = 7.4): 1.8290024
• Log P: 4.156307
• 摩尔折射率: 137.1428 cm^3
• 极化性: 52.102695 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -6.21
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 10