1-{4-hydroxy-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 608904
• 分子式: C30H36N2O4
• 平均质量: 488.61784
• 单一同位素质量: 488.26750764
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)oc2c(c1)cc(C1(CCN(C(=O)CCC)CC1)O)cc2
• Canonical SMILES: CCCC(=O)N1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C30H36N2O4/c1-2-7-28(33)31-18-14-30(35,15-19-31)25-11-12-26-24(20-25)21-27(36-26)29(34)32-16-6-10-23(13-17-32)22-8-4-3-5-9-22/h3-5,8-9,11-12,20-21,23,35H,2,6-7,10,13-19H2,1H3
• InChIKey: KGDJMVDAXNBQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-1-yl}butan-1-one
• 别名: 1-butyryl-4-{2-[(4-phenyl-1-azepanyl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -7.17
• 极化表面积: 73.99 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.915282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6213443
• LogD (pH = 7.4): 3.6213443
• Log P: 3.6213446
• 摩尔折射率: 140.6907 cm^3
• 极化性: 55.130856 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5