5-{4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 661783
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc(OC)ccc3)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C27H32N2O5/c1-32-22-5-2-4-19(14-22)18-29-11-9-27(31,10-12-29)21-7-8-24-20(15-21)16-25(34-24)26(30)28-17-23-6-3-13-33-23/h2,4-5,7-8,14-16,23,31H,3,6,9-13,17-18H2,1H3,(H,28,30)
• InChIKey: CRYZEZCDINCVRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[4-hydroxy-1-(3-methoxybenzyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.807199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4781389
• LogD (pH = 7.4): 1.2889681
• Log P: 2.2953026
• 摩尔折射率: 130.2388 cm^3
• 极化性: 51.285717 Å^3
• 极化表面积: 84.17 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: 6
• 质子供体: 2
• Log P: 2.77
• LOG S: -5.25
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6