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

• ChemBase编号: 400726
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: n1c(oc(c1CN1CC(CCC(=O)NC2CC2)CCC1)C)c1sccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C20H27N3O2S/c1-14-17(22-20(25-14)18-5-3-11-26-18)13-23-10-2-4-15(12-23)6-9-19(24)21-16-7-8-16/h3,5,11,15-16H,2,4,6-10,12-13H2,1H3,(H,21,24)
• InChIKey: IRBPBLGQVFKDCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.33589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44317502
• LogD (pH = 7.4): 2.142909
• Log P: 2.606018
• 摩尔折射率: 113.3402 cm^3
• 极化性: 40.400257 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.41
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7