N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 822375
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(noc(c1)CC(C)C)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H26ClN3O2/c1-14(2)10-18-11-19(23-26-18)20(25)22-17-4-3-9-24(13-17)12-15-5-7-16(21)8-6-15/h5-8,11,14,17H,3-4,9-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: GJEXLEYQSKYJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-5-isobutyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.513384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6822703
• LogD (pH = 7.4): 3.9527657
• Log P: 4.0643563
• 摩尔折射率: 104.5741 cm^3
• 极化性: 39.754597 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 4.8
• LOG S: -4.67
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5