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

• ChemBase编号: 526219
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(CC(=O)N2CC(N(Cc3ccccc3)C)CCC2)nonc1C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cc1nonc1C)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-14-17(20-24-19-14)11-18(23)22-10-6-9-16(13-22)21(2)12-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-13H2,1-2H3
• InChIKey: DRMLUDZRINWWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: N-benzyl-N-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4885323
• LogD (pH = 7.4): 0.20361347
• Log P: 1.5661516
• 摩尔折射率: 93.4142 cm^3
• 极化性: 35.37925 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: 3.4
• LOG S: -1.11
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5