N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,2,4-trimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 769882
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C)C
• InChI: InChI=1S/C19H24FN3OS/c1-13-18(25-14(2)21-13)19(24)22(3)16-8-6-10-23(12-16)11-15-7-4-5-9-17(15)20/h4-5,7,9,16H,6,8,10-12H2,1-3H3
• InChIKey: IQJLUULMOHTAOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2168965
• LogD (pH = 7.4): 2.5391567
• Log P: 2.6682894
• 摩尔折射率: 99.0138 cm^3
• 极化性: 37.431004 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.37
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4