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

• ChemBase编号: 854566
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1nccnc1)C
• InChI: InChI=1S/C16H21N5O3/c1-20(10-12-9-17-4-5-18-12)16(23)15-8-14(24-19-15)11-21-6-2-13(22)3-7-21/h4-5,8-9,13,22H,2-3,6-7,10-11H2,1H3
• InChIKey: MIVUQKIUIPYYTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8118403
• LogD (pH = 7.4): -1.54024
• Log P: -1.4283084
• 摩尔折射率: 87.9209 cm^3
• 极化性: 33.170773 Å^3
• 极化表面积: 95.59 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: 7
• 质子供体: 1
• Log P: -3.73
• LOG S: 0.26
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5