1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 627708
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)nonc1C
• Canonical SMILES: Cc1nonc1C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-12-15(19-23-18-12)16(22)20-10-8-17(9-11-20,13(2)21)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3
• InChIKey: RHWKCRPBBGYSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4698585
• LogD (pH = 7.4): 1.4698584
• Log P: 1.4698584
• 摩尔折射率: 86.0489 cm^3
• 极化性: 31.916155 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.19
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3