N-[2-(3-fluorophenyl)ethyl]-2-{4-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}acetamide

• ChemBase编号: 634654
• 分子式: C26H33FN6OS
• 平均质量: 496.6432232
• 单一同位素质量: 496.24205893
• SMILES: n1(c(nnc1)SCCNC1CCN(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CC1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCSc1nncn1C)NCCc1cccc(c1)F
• InChI: InChI=1S/C26H33FN6OS/c1-32-19-30-31-26(32)35-16-13-28-23-10-14-33(15-11-23)24-7-5-21(6-8-24)18-25(34)29-12-9-20-3-2-4-22(27)17-20/h2-8,17,19,23,28H,9-16,18H2,1H3,(H,29,34)
• InChIKey: SGPBIRZRSLBYLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.24624614
• LogD (pH = 7.4): 0.874157
• Log P: 2.9346228
• 摩尔折射率: 142.8456 cm^3
• 极化性: 53.34105 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.192435
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 1.9
• LOG S: -7.01
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 5