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

• ChemBase编号: 858082
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C16H23N5O3/c1-19-8-5-17-15(19)11-20(2)16(23)14-9-13(24-18-14)10-21-6-3-12(22)4-7-21/h5,8-9,12,22H,3-4,6-7,10-11H2,1-2H3
• InChIKey: KMUYPJYYKACKEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.828285
• LogD (pH = 7.4): -1.0256599
• Log P: -0.8960629
• 摩尔折射率: 89.9354 cm^3
• 极化性: 33.540775 Å^3
• 极化表面积: 87.63 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: 6
• 质子供体: 1
• Log P: -3.22
• LOG S: -0.19
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5