N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 647348
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: c1(nc(sc1)C(C)C)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1csc(n1)C(C)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN3OS/c1-13(2)19-22-17(12-25-19)18(24)21-15-7-5-9-23(11-15)10-14-6-3-4-8-16(14)20/h3-4,6,8,12-13,15H,5,7,9-11H2,1-2H3,(H,21,24)
• InChIKey: GMWWYGAOMDBZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-isopropyl-1,3-thiazole-4-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-isopropyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.696979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.383845
• LogD (pH = 7.4): 3.687629
• Log P: 3.8101761
• 摩尔折射率: 98.5709 cm^3
• 极化性: 37.508434 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.6
• LOG S: -4.21
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4