5-cyclopropyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 375557
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(C2CC2)ocn1)C(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-21(19-20(17-10-11-17)26-15-22-19)23-18-9-5-13-24(14-18)12-4-8-16-6-2-1-3-7-16/h1-3,6-7,15,17-18H,4-5,8-14H2,(H,23,25)
• InChIKey: FSBFNXYUNLDASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.261373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2780132
• LogD (pH = 7.4): 2.0519238
• Log P: 2.9405465
• 摩尔折射率: 101.9125 cm^3
• 极化性: 38.91537 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: 3.03
• LOG S: -4.62
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7