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

• ChemBase编号: 817669
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(noc1C1CCN(C(=O)C(c2ccc(cc2)C)N(C)C)CC1)C(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)c1onc(n1)C(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)19-22-20(27-23-19)17-10-12-25(13-11-17)21(26)18(24(4)5)16-8-6-15(3)7-9-16/h6-9,14,17-18H,10-13H2,1-5H3
• InChIKey: WOPIBECINUOUDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8131083
• LogD (pH = 7.4): 3.4177272
• Log P: 3.7272565
• 摩尔折射率: 107.7662 cm^3
• 极化性: 40.815258 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: 3.15
• LOG S: -4.59
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5