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

• ChemBase编号: 404626
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)oc2c(c1)cc(C1(CCN(C(=O)COC)CC1)O)cc2
• Canonical SMILES: COCC(=O)N1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H34N2O5/c1-35-20-27(32)30-16-12-29(34,13-17-30)24-9-10-25-23(18-24)19-26(36-25)28(33)31-14-5-8-22(11-15-31)21-6-3-2-4-7-21/h2-4,6-7,9-10,18-19,22,34H,5,8,11-17,20H2,1H3
• InChIKey: ISTSNNFAVXENLH-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-methoxyethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-1-yl}-2-methoxyethanone
• 别名: 1-(methoxyacetyl)-4-{2-[(4-phenyl-1-azepanyl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.915278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3021185
• LogD (pH = 7.4): 2.3021183
• Log P: 2.3021185
• 摩尔折射率: 137.9162 cm^3
• 极化性: 53.977314 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.83
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4