1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 608830
• 分子式: C17H20FN3OS
• 平均质量: 333.4236032
• 单一同位素质量: 333.1311115
• SMILES: C(=O)(N1CC(Nc2cc(F)ccc2)CCC1)Cc1nc(sc1)C
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H20FN3OS/c1-12-19-16(11-23-12)9-17(22)21-7-3-6-15(10-21)20-14-5-2-4-13(18)8-14/h2,4-5,8,11,15,20H,3,6-7,9-10H2,1H3
• InChIKey: HNWOUNHNONXPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: N-(3-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.944368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2919548
• LogD (pH = 7.4): 2.301751
• Log P: 2.301877
• 摩尔折射率: 89.9687 cm^3
• 极化性: 33.66555 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.69
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4