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

• ChemBase编号: 543931
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(onc1CC1CCN(C(=O)C(c2ccc(cc2)C)N(C)C)CC1)C1CC1
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)Cc1noc(n1)C1CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-4-6-17(7-5-15)20(25(2)3)22(27)26-12-10-16(11-13-26)14-19-23-21(28-24-19)18-8-9-18/h4-7,16,18,20H,8-14H2,1-3H3
• InChIKey: BRIHNDWTYBRNNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-(dimethylamino)-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-(dimethylamino)-2-(4-methylphenyl)ethanone
• 别名: 2-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-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): 1.5341822
• LogD (pH = 7.4): 3.1388013
• Log P: 3.4483306
• 摩尔折射率: 110.5391 cm^3
• 极化性: 41.85175 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.14
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6