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

• ChemBase编号: 823645
• 分子式: C30H32N2O4
• 平均质量: 484.58608
• 单一同位素质量: 484.23620751
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)oc2c(c1)cc(C1(CCN(C(=O)C#CC)CC1)O)cc2
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C30H32N2O4/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,6,10,13-19H2,1H3
• InChIKey: ZXXPQISXGDBQCZ-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}but-2-yn-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-1-yl}but-2-yn-1-one
• 别名: 1-(2-butynoyl)-4-{2-[(4-phenyl-1-azepanyl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.915188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7179856
• LogD (pH = 7.4): 3.7179854
• Log P: 3.7179856
• 摩尔折射率: 140.1039 cm^3
• 极化性: 54.031555 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: 3.08
• LOG S: -8.07
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4