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

• ChemBase编号: 828242
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)oncc1
• Canonical SMILES: COCCN(C(=O)c1ccno1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H26FN3O3/c1-26-13-12-24(20(25)19-6-9-22-27-19)14-16-7-10-23(11-8-16)15-17-4-2-3-5-18(17)21/h2-6,9,16H,7-8,10-15H2,1H3
• InChIKey: VSBGEZXKBWKDPF-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)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-1,2-oxazole-5-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(2-methoxyethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6263645
• LogD (pH = 7.4): 1.14022
• Log P: 1.8633912
• 摩尔折射率: 102.3909 cm^3
• 极化性: 38.35365 Å^3
• 极化表面积: 58.81 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: 0.46
• LOG S: -2.33
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8