1-(2,6-dimethylhept-5-en-1-yl)-4-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase编号: 504905
• 分子式: C27H38N2O4
• 平均质量: 454.60162
• 单一同位素质量: 454.28315771
• SMILES: c1(C(=O)N2CCOCC2)oc2c(c1)cc(C1(CCN(CC1)CC(CCC=C(C)C)C)O)cc2
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCOCC1)CCC=C(C)C
• InChI: InChI=1S/C27H38N2O4/c1-20(2)5-4-6-21(3)19-28-11-9-27(31,10-12-28)23-7-8-24-22(17-23)18-25(33-24)26(30)29-13-15-32-16-14-29/h5,7-8,17-18,21,31H,4,6,9-16,19H2,1-3H3
• InChIKey: ATDYGCNMCOZLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylhept-5-en-1-yl)-4-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 1-(2,6-dimethylhept-5-en-1-yl)-4-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• 别名: 1-(2,6-dimethyl-5-hepten-1-yl)-4-[2-(4-morpholinylcarbonyl)-1-benzofuran-5-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.917018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17053768
• LogD (pH = 7.4): 1.1004826
• Log P: 3.2191048
• 摩尔折射率: 132.4263 cm^3
• 极化性: 51.831127 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.67
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7