1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 466517
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C22H29N3O3/c1-15-6-7-18-17(14-15)16(2)19(28-18)20(26)24-12-8-22(9-13-24,21(23)27)25-10-4-3-5-11-25/h6-7,14H,3-5,8-13H2,1-2H3,(H2,23,27)
• InChIKey: INDAOJMAGSFCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.721746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30837852
• LogD (pH = 7.4): 1.4551668
• Log P: 2.1535656
• 摩尔折射率: 109.2705 cm^3
• 极化性: 42.606853 Å^3
• 极化表面积: 79.78 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: 2.23
• LOG S: -3.27
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3