N-methyl-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 853397
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)noc(c1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C21H28N4O3/c1-16-14-19(23-28-16)21(27)25-12-5-6-17(15-25)8-9-20(26)24(2)13-10-18-7-3-4-11-22-18/h3-4,7,11,14,17H,5-6,8-10,12-13,15H2,1-2H3
• InChIKey: LRSUIAXWTWYEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4271511
• LogD (pH = 7.4): 1.4705402
• Log P: 1.4711246
• 摩尔折射率: 106.879 cm^3
• 极化性: 40.37661 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -4.03
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7