N-[(2-chlorophenyl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 748631
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1ccccc1Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-21(11-13-4-2-3-5-16(13)19)18(24)17-10-15(25-20-17)12-22-8-6-14(23)7-9-22/h2-5,10,14,23H,6-9,11-12H2,1H3
• InChIKey: RBLQDFDIOFOWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(2-chlorobenzyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14605626
• LogD (pH = 7.4): 1.4176719
• Log P: 1.5296092
• 摩尔折射率: 97.5617 cm^3
• 极化性: 36.80894 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.62
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5