N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-methyl-5-(propan-2-yl)furan-3-carboxamide

• ChemBase编号: 710032
• 分子式: C16H26N2O4S
• 平均质量: 342.45364
• 单一同位素质量: 342.16132832
• SMILES: c1(cc(oc1C)C(C)C)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C(c1cc(oc1C)C(C)C)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H26N2O4S/c1-11(2)15-8-14(12(3)22-15)16(19)17-9-13-6-5-7-18(10-13)23(4,20)21/h8,11,13H,5-7,9-10H2,1-4H3,(H,17,19)
• InChIKey: SYMDLMFAMDVUJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-methyl-5-(propan-2-yl)furan-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-methylfuran-3-carboxamide
• 别名: 5-isopropyl-2-methyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.564246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7253222
• LogD (pH = 7.4): 0.7253223
• Log P: 0.7253223
• 摩尔折射率: 89.884 cm^3
• 极化性: 34.783337 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.71
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4