4-(piperidin-1-yl)-1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 517063
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2C)C)N1CCCCC1
• InChI: InChI=1S/C23H31N3O3/c1-15-7-8-18-17(3)20(29-19(18)16(15)2)21(27)25-13-9-23(10-14-25,22(24)28)26-11-5-4-6-12-26/h7-8H,4-6,9-14H2,1-3H3,(H2,24,28)
• InChIKey: SZWQSEAMZSKWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: 4-(piperidin-1-yl)-1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxamide
• 别名: 1'-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.58
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.68

JChem

• 摩尔折射率: 114.3117 cm^3
• 极化性: 44.371094 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
• Acid pKa: 15.7365885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19605535
• LogD (pH = 7.4): 1.9606375
• Log P: 2.666987