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

• ChemBase编号: 738043
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1C)CC1CCN(C(=O)Nc2ccc(cc2)C(CC)C)CC1
• Canonical SMILES: CCC(c1ccc(cc1)NC(=O)N1CCC(CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-14(2)17-5-7-18(8-6-17)22-20(25)24-11-9-16(10-12-24)13-19-21-15(3)26-23-19/h5-8,14,16H,4,9-13H2,1-3H3,(H,22,25)
• InChIKey: XHBPHOQRGVGDDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.722398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.102204
• LogD (pH = 7.4): 4.102204
• Log P: 4.102204
• 摩尔折射率: 104.2354 cm^3
• 极化性: 38.502403 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.44
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5