N-[2-(4-phenylpiperidin-1-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 367177
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CC(c1onc(c1)C(=O)NCCN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)19-14-18(22-25-19)20(24)21-10-13-23-11-8-17(9-12-23)16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3,(H,21,24)
• InChIKey: BCTQSRDVQFRMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[2-(4-phenyl-1-piperidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.386768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79322594
• LogD (pH = 7.4): 2.54521
• Log P: 3.174848
• 摩尔折射率: 100.0531 cm^3
• 极化性: 37.804104 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: 2.02
• LOG S: -3.42
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6