2-chloro-N-{[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 525083
• 分子式: C23H23ClN2O3
• 平均质量: 410.89332
• 单一同位素质量: 410.13972029
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H23ClN2O3/c1-15-11-18-12-17(8-9-21(18)29-15)23(28)26-10-4-5-16(14-26)13-25-22(27)19-6-2-3-7-20(19)24/h2-3,6-9,11-12,16H,4-5,10,13-14H2,1H3,(H,25,27)
• InChIKey: HFJIDADNDCHRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-N-{[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 2-chloro-N-({1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.60756
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6203237
• LogD (pH = 7.4): 3.6203237
• Log P: 3.620324
• 摩尔折射率: 113.9407 cm^3
• 极化性: 43.928974 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.25
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4