3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide

• ChemBase编号: 720483
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: n1c(oc(c1CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1)C)c1sccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C24H29N3O2S/c1-17-5-3-6-20(15-17)25-23(28)9-8-19-10-12-27(13-11-19)16-21-18(2)29-24(26-21)22-7-4-14-30-22/h3-7,14-15,19H,8-13,16H2,1-2H3,(H,25,28)
• InChIKey: UAQRMVIRWTYEGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• 别名: N-(3-methylphenyl)-3-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 4.0246325
• Log P: 4.5934896
• 摩尔折射率: 132.8056 cm^3
• 极化性: 46.947052 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2872057

Provided by Chembridge

• Log P: 4.78
• LOG S: -6.12
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1