N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 606362
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(c(onc1C)C)CNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C15H25N3O2/c1-11-14(12(2)20-17-11)9-16-15(19)7-6-13-5-4-8-18(3)10-13/h13H,4-10H2,1-3H3,(H,16,19)
• InChIKey: LJEDJZOELGOFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.289761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4326358
• LogD (pH = 7.4): -0.8835299
• Log P: 0.8110874
• 摩尔折射率: 79.9838 cm^3
• 极化性: 30.26309 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.88
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5