N-benzyl-N-methyl-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 694661
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CC(c1noc(c1)C(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C23H31N3O3/c1-17(2)20-15-21(29-24-20)23(28)26-13-11-18(12-14-26)9-10-22(27)25(3)16-19-7-5-4-6-8-19/h4-8,15,17-18H,9-14,16H2,1-3H3
• InChIKey: AQYKKXLLIGZVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-benzyl-3-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-methylpropanamide
• 别名: N-benzyl-3-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-4-piperidinyl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0018396
• LogD (pH = 7.4): 3.0018406
• Log P: 3.0018406
• 摩尔折射率: 113.8284 cm^3
• 极化性: 43.090298 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -5.02
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6