N-(1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 670858
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: n1c(noc1CCC(=O)N1CCC(NS(=O)(=O)C)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H21N5O4S/c1-26(23,24)20-13-6-9-21(10-7-13)15(22)5-4-14-18-16(19-25-14)12-3-2-8-17-11-12/h2-3,8,11,13,20H,4-7,9-10H2,1H3
• InChIKey: AYAQOXMFBNORRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl}-4-piperidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.52429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.667669
• LogD (pH = 7.4): -0.6619855
• Log P: -0.6618823
• 摩尔折射率: 105.3045 cm^3
• 极化性: 37.287136 Å^3
• 极化表面积: 118.29 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: 7
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.58
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 5