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

• ChemBase编号: 720765
• 分子式: C25H29FN4OS
• 平均质量: 452.5873632
• 单一同位素质量: 452.20461079
• SMILES: n1c(csc1C)C(NC1CCN(c2ccc(NC(=O)Cc3cc(F)ccc3)cc2)CC1)C
• Canonical SMILES: O=C(Cc1cccc(c1)F)Nc1ccc(cc1)N1CCC(CC1)NC(c1csc(n1)C)C
• InChI: InChI=1S/C25H29FN4OS/c1-17(24-16-32-18(2)28-24)27-22-10-12-30(13-11-22)23-8-6-21(7-9-23)29-25(31)15-19-4-3-5-20(26)14-19/h3-9,14,16-17,22,27H,10-13,15H2,1-2H3,(H,29,31)
• InChIKey: CYNGRUGHBLIXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-[4-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-[4-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(3-fluorophenyl)-N-[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: 15.492906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4287655
• LogD (pH = 7.4): 3.1533482
• Log P: 4.096367
• 摩尔折射率: 128.6777 cm^3
• 极化性: 48.40817 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -6.74
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7