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

• ChemBase编号: 369316
• 分子式: C20H26FN3OS
• 平均质量: 375.5033432
• 单一同位素质量: 375.17806169
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1csc(n1)C(C)C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H26FN3OS/c1-14(2)19-22-18(13-26-19)20(25)23(3)16-8-6-10-24(12-16)11-15-7-4-5-9-17(15)21/h4-5,7,9,13-14,16H,6,8,10-12H2,1-3H3
• InChIKey: GCIOVJPGDWTZNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4054637
• LogD (pH = 7.4): 3.8493621
• Log P: 4.033852
• 摩尔折射率: 103.4676 cm^3
• 极化性: 39.344135 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.85
• LOG S: -3.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4