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

• ChemBase编号: 433486
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cc3cc(oc3cc2)C)CCC1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N2O4S/c1-12-8-15-9-14(5-6-16(15)23-12)17(20)18-10-13-4-3-7-19(11-13)24(2,21)22/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,18,20)
• InChIKey: FNTLVEJFVGPLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6571434
• LogD (pH = 7.4): 0.65714365
• Log P: 0.65714365
• 摩尔折射率: 92.0664 cm^3
• 极化性: 36.787815 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.56
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3