2-(dimethylamino)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 521267
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CCC(Cc2nc(on2)C)CC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCC(CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-7-5-6-8-17(14)19(23(3)4)20(25)24-11-9-16(10-12-24)13-18-21-15(2)26-22-18/h5-8,16,19H,9-13H2,1-4H3
• InChIKey: IRWUCUMZPPAUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-(2-methylphenyl)ethanone
• 别名: N,N-dimethyl-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}-1-(2-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7864117
• LogD (pH = 7.4): 2.4061549
• Log P: 2.7331336
• 摩尔折射率: 103.1399 cm^3
• 极化性: 38.898758 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.97
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5