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

• ChemBase编号: 460645
• 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)NC(CN1CCCC1)(C)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NC(CN1CCCC1)(C)C
• InChI: InChI=1S/C18H30N4O3/c1-18(2,13-21-7-3-4-8-21)19-17(24)16-10-15(25-20-16)12-22-9-5-6-14(23)11-22/h10,14,23H,3-9,11-13H2,1-2H3,(H,19,24)
• InChIKey: DCQLYKGOEZYYLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8678043
• LogD (pH = 7.4): -0.826986
• Log P: 0.556412
• 摩尔折射率: 97.6439 cm^3
• 极化性: 37.174583 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: -1.13
• LOG S: -2.1
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6