3-(2-methylpropyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 635612
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)NC2CCN(Cc3cnccc3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)10-17-11-18(25-22-17)19(24)21-16-5-8-23(9-6-16)13-15-4-3-7-20-12-15/h3-4,7,11-12,14,16H,5-6,8-10,13H2,1-2H3,(H,21,24)
• InChIKey: ROLXTOMAYNYEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[1-(3-pyridinylmethyl)-4-piperidinyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.589083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.845367
• LogD (pH = 7.4): 0.8849473
• Log P: 1.4292094
• 摩尔折射率: 97.6274 cm^3
• 极化性: 36.984123 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.78
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6