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

• ChemBase编号: 738575
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CCCC1CCCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(CCCC1CCCC1)C
• InChI: InChI=1S/C19H31N3O3/c1-21(10-4-7-15-5-2-3-6-15)19(24)18-13-17(25-20-18)14-22-11-8-16(23)9-12-22/h13,15-16,23H,2-12,14H2,1H3
• InChIKey: YTIODSMOWAJWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(3-cyclopentylpropyl)-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): 0.29833254
• LogD (pH = 7.4): 1.5700275
• Log P: 1.6819897
• 摩尔折射率: 98.5673 cm^3
• 极化性: 37.481266 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 0.08
• LOG S: -3.13
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7