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

• ChemBase编号: 582792
• 分子式: C27H33FN4OS
• 平均质量: 480.6405232
• 单一同位素质量: 480.23591092
• SMILES: n1c(csc1C)C(NC1CCN(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CC1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NC(c1csc(n1)C)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C27H33FN4OS/c1-19(26-18-34-20(2)31-26)30-24-11-14-32(15-12-24)25-8-6-22(7-9-25)17-27(33)29-13-10-21-4-3-5-23(28)16-21/h3-9,16,18-19,24,30H,10-15,17H2,1-2H3,(H,29,33)
• InChIKey: SBHSJTSNRASLCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4194804
• LogD (pH = 7.4): 3.1488194
• Log P: 4.091933
• 摩尔折射率: 136.4869 cm^3
• 极化性: 52.09904 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -7.0
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9