5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 485420
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C23H31N3O3/c1-25(16-20-8-5-13-28-20)23(27)22-15-21(29-24-22)17-26-11-9-19(10-12-26)14-18-6-3-2-4-7-18/h2-4,6-7,15,19-20H,5,8-14,16-17H2,1H3
• InChIKey: KMLQAIGREKGTQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-(tetrahydrofuran-2-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9510119
• LogD (pH = 7.4): 2.6179738
• Log P: 3.0173788
• 摩尔折射率: 114.0613 cm^3
• 极化性: 43.372925 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: 0.82
• LOG S: -2.8
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7