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

• ChemBase编号: 822645
• 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(Cc3c(OC)cccc3)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C27H32N2O5/c1-32-23-7-3-2-5-19(23)18-29-12-10-27(31,11-13-29)21-8-9-24-20(15-21)16-25(34-24)26(30)28-17-22-6-4-14-33-22/h2-3,5,7-9,15-16,22,31H,4,6,10-14,17-18H2,1H3,(H,28,30)
• InChIKey: MFUSXZXOGLELIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[4-hydroxy-1-(2-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): -0.36458045
• LogD (pH = 7.4): 1.4093767
• Log P: 2.2953026
• 摩尔折射率: 130.2388 cm^3
• 极化性: 51.28593 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: -5.38
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6