3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 747025
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(CC(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)c(onc1C)C
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)Cc1c(C)noc1C)CCc1ccccn1
• InChI: InChI=1S/C23H32N4O3/c1-17-21(18(2)30-25-17)15-23(29)27-13-6-7-19(16-27)9-10-22(28)26(3)14-11-20-8-4-5-12-24-20/h4-5,8,12,19H,6-7,9-11,13-16H2,1-3H3
• InChIKey: REHXBTIVPLTWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}-N-methyl-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): 1.1527886
• LogD (pH = 7.4): 1.1962248
• Log P: 1.1968099
• 摩尔折射率: 115.8939 cm^3
• 极化性: 44.171772 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.98
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 8