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

• ChemBase编号: 841054
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(onc1C)CC1CCN(C(=O)C(c2cc(ccc2)C)N(C)C)CC1
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CCC(CC1)Cc1onc(n1)C)N(C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-6-5-7-17(12-14)19(23(3)4)20(25)24-10-8-16(9-11-24)13-18-21-15(2)22-26-18/h5-7,12,16,19H,8-11,13H2,1-4H3
• InChIKey: QVADHMOYOQSHKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8377673
• LogD (pH = 7.4): 2.4333668
• Log P: 2.7331336
• 摩尔折射率: 103.1399 cm^3
• 极化性: 38.89844 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