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

• ChemBase编号: 852525
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(CCCC1CCCC1)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N(CCCC1CCCC1)C
• InChI: InChI=1S/C19H31N3O3/c1-21(10-4-8-15-6-2-3-7-15)19(24)18-12-17(25-20-18)14-22-11-5-9-16(23)13-22/h12,15-16,23H,2-11,13-14H2,1H3
• InChIKey: XCFZLNHQWYZSMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6764081
• LogD (pH = 7.4): 2.0071003
• Log P: 2.1393926
• 摩尔折射率: 98.3465 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: 0.53
• LOG S: -2.2
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7