3-[(4-aminopiperidin-1-yl)sulfonyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 649016
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1CCC(CC1)N)c1cc(C(=O)NCc2nc(on2)C)ccc1
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C16H21N5O4S/c1-11-19-15(20-25-11)10-18-16(22)12-3-2-4-14(9-12)26(23,24)21-7-5-13(17)6-8-21/h2-4,9,13H,5-8,10,17H2,1H3,(H,18,22)
• InChIKey: FAIYFQWSFXQGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-aminopiperidin-1-yl)sulfonyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-(4-aminopiperidin-1-ylsulfonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: 3-[(4-aminopiperidin-1-yl)sulfonyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.598316
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.602773
• LogD (pH = 7.4): -2.9003112
• Log P: -0.4130189
• 摩尔折射率: 96.5463 cm^3
• 极化性: 36.866314 Å^3
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.16
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 4