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

• ChemBase编号: 780984
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)nocc1
• Canonical SMILES: CN(CCN(C(=O)c1ccon1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H29FN4O2/c1-24(2)11-12-26(21(27)20-9-13-28-23-20)15-17-6-5-10-25(14-17)16-18-7-3-4-8-19(18)22/h3-4,7-9,13,17H,5-6,10-12,14-16H2,1-2H3
• InChIKey: LFZWAEHIPNGKNT-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)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.824922
• LogD (pH = 7.4): 0.68656015
• Log P: 2.436417
• 摩尔折射率: 109.0182 cm^3
• 极化性: 40.998062 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: 0.76
• LOG S: -2.68
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 8