3-[1-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 708962
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)(ON=C(C1)C)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)C1(C)ON=C(C1)C
• InChI: InChI=1S/C20H28N4O3/c1-15-12-20(2,27-23-15)19(26)24-10-7-16(8-11-24)5-6-18(25)22-14-17-4-3-9-21-13-17/h3-4,9,13,16H,5-8,10-12,14H2,1-2H3,(H,22,25)
• InChIKey: IWDFPCCPBXGRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(3,5-dimethyl-4H-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.123801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7335052
• LogD (pH = 7.4): 0.8237345
• Log P: 0.824992
• 摩尔折射率: 101.5305 cm^3
• 极化性: 39.449627 Å^3
• 极化表面积: 83.89 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: 0.9
• LOG S: -1.38
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 6