N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 476231
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)ncoc1C
• Canonical SMILES: CN(CCN(C(=O)c1ncoc1C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H31FN4O2/c1-17-21(24-16-29-17)22(28)27(12-11-25(2)3)14-18-7-6-10-26(13-18)15-19-8-4-5-9-20(19)23/h4-5,8-9,16,18H,6-7,10-15H2,1-3H3
• InChIKey: GWHPAXRHRUVVJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.064851
• LogD (pH = 7.4): 0.44912168
• Log P: 2.2133245
• 摩尔折射率: 113.4353 cm^3
• 极化性: 42.7559 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.21
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 8