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

• ChemBase编号: 838233
• 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)C(C)C)CC1)O)cc2
• Canonical SMILES: CC(C(=O)N1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C30H36N2O4/c1-21(2)28(33)32-17-13-30(35,14-18-32)25-10-11-26-24(19-25)20-27(36-26)29(34)31-15-6-9-23(12-16-31)22-7-4-3-5-8-22/h3-5,7-8,10-11,19-21,23,35H,6,9,12-18H2,1-2H3
• InChIKey: RMUBHFDHEIXVIK-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}-2-methylpropan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 1-isobutyryl-4-{2-[(4-phenyl-1-azepanyl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.915282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7197618
• LogD (pH = 7.4): 3.719762
• Log P: 3.719762
• 摩尔折射率: 140.6642 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -7.13
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3