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

• ChemBase编号: 629156
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: C(=O)(c1ocnc1)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1cnco1)CC1CCCO1
• InChI: InChI=1S/C22H28FN3O3/c23-20-6-2-1-4-18(20)14-25-9-7-17(8-10-25)13-26(15-19-5-3-11-28-19)22(27)21-12-24-16-29-21/h1-2,4,6,12,16-17,19H,3,5,7-11,13-15H2
• InChIKey: AEQZPVSHWPPXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-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): -0.5834541
• LogD (pH = 7.4): 1.1831306
• Log P: 1.9063017
• 摩尔折射率: 108.8695 cm^3
• 极化性: 41.2981 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.72
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7