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

• ChemBase编号: 460492
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)c(nco1)C
• Canonical SMILES: COCCN(C(=O)c1ocnc1C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H28FN3O3/c1-16-20(28-15-23-16)21(26)25(11-12-27-2)13-17-7-9-24(10-8-17)14-18-5-3-4-6-19(18)22/h3-6,15,17H,7-14H2,1-2H3
• InChIKey: LSLOOAZYOOTIPM-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)-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91764843
• LogD (pH = 7.4): 0.84893626
• Log P: 1.5721073
• 摩尔折射率: 106.2498 cm^3
• 极化性: 40.108467 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: 1.88
• LOG S: -2.23
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7