1-benzyl-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxamide

• ChemBase编号: 491994
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(onc1C)CN(C(=O)C1N(Cc2ccccc2)CCCC1)C
• Canonical SMILES: O=C(C1CCCCN1Cc1ccccc1)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C18H24N4O2/c1-14-19-17(24-20-14)13-21(2)18(23)16-10-6-7-11-22(16)12-15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-13H2,1-2H3
• InChIKey: LLPZBKRBMVTVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: 1-benzyl-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxamide
• 别名: 1-benzyl-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34482583
• LogD (pH = 7.4): 1.9698677
• Log P: 2.303309
• 摩尔折射率: 93.3683 cm^3
• 极化性: 35.374477 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: 1.32
• LOG S: -2.72
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5