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

• ChemBase编号: 432794
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C17H23N3O3S/c1-12(16-4-3-9-24-16)19(2)17(22)15-10-14(23-18-15)11-20-7-5-13(21)6-8-20/h3-4,9-10,12-13,21H,5-8,11H2,1-2H3
• InChIKey: HLPJFICPFINWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[1-(2-thienyl)ethyl]isoxazole-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): -0.12844314
• LogD (pH = 7.4): 1.1431049
• Log P: 1.255021
• 摩尔折射率: 94.0656 cm^3
• 极化性: 35.44346 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: -1.21
• LOG S: -2.02
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5