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

• ChemBase编号: 724489
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)c1noc(c1)CN1CCCC(C1)O
• InChI: InChI=1S/C18H30N4O3/c1-2-7-21-9-5-14(6-10-21)19-18(24)17-11-16(25-20-17)13-22-8-3-4-15(23)12-22/h11,14-15,23H,2-10,12-13H2,1H3,(H,19,24)
• InChIKey: HQUSFDDFMZJESV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.335491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3115015
• LogD (pH = 7.4): -1.3833122
• Log P: 0.34095478
• 摩尔折射率: 97.7505 cm^3
• 极化性: 37.174587 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.25
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6