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

• ChemBase编号: 405486
• 分子式: C22H30FN3O2S
• 平均质量: 419.5559032
• 单一同位素质量: 419.20427644
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)c(nc(s1)C)C
• Canonical SMILES: COCCN(C(=O)c1sc(nc1C)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H30FN3O2S/c1-16-21(29-17(2)24-16)22(27)26(12-13-28-3)14-18-8-10-25(11-9-18)15-19-6-4-5-7-20(19)23/h4-7,18H,8-15H2,1-3H3
• InChIKey: AAOVAHFUDMSCQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13466689
• LogD (pH = 7.4): 1.9013395
• Log P: 2.6245117
• 摩尔折射率: 115.0961 cm^3
• 极化性: 43.65439 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.35
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7