N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase编号: 397295
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)C3N(C)CCCC3)cc2)cc1)C
• Canonical SMILES: CN1CCCCC1C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H28N2O4S/c1-25-12-4-3-5-21(25)23(26)24-15-19-14-18-13-17(8-11-22(18)29-19)16-6-9-20(10-7-16)30(2,27)28/h6-11,13,19,21H,3-5,12,14-15H2,1-2H3,(H,24,26)
• InChIKey: HESGULPANIIOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide
• 别名: 1-methyl-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.227801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.321831
• LogD (pH = 7.4): 1.9851459
• Log P: 2.3784478
• 摩尔折射率: 117.3507 cm^3
• 极化性: 47.61413 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.74
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4