N-methyl-5-[(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 839407
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(on1)CN1CC(Nc2ccc(cc2)C(C)C)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)14-6-8-15(9-7-14)21-16-5-4-10-24(11-16)12-17-22-18(23-26-17)19(25)20-3/h6-9,13,16,21H,4-5,10-12H2,1-3H3,(H,20,25)
• InChIKey: GANLHMINUIRNBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({3-[(4-isopropylphenyl)amino]piperidin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6183676
• LogD (pH = 7.4): 2.5720408
• Log P: 2.618749
• 摩尔折射率: 103.8646 cm^3
• 极化性: 38.16441 Å^3
• 极化表面积: 83.29 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: 2
• Log P: 2.58
• LOG S: -4.01
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6