N-benzyl-3-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-methylpropanamide

• ChemBase编号: 480104
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CCC(CCC(=O)N(Cc3ccccc3)C)CC2)c(onc1C)C
• Canonical SMILES: CN(C(=O)CCC1CCN(CC1)C(=O)c1c(C)noc1C)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-16-21(17(2)28-23-16)22(27)25-13-11-18(12-14-25)9-10-20(26)24(3)15-19-7-5-4-6-8-19/h4-8,18H,9-15H2,1-3H3
• InChIKey: ROAANFRBILSRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-methylpropanamide
• 别名: N-benzyl-3-{1-[(3,5-dimethyl-4-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): 2.0378692
• LogD (pH = 7.4): 2.0378785
• Log P: 2.0378785
• 摩尔折射率: 109.8992 cm^3
• 极化性: 41.172745 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -4.97
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6