5-{1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 821581
• 分子式: C26H29ClN2O5
• 平均质量: 484.97186
• 单一同位素质量: 484.17649972
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(Cl)cc1)O)cc2)C(=O)NCC1OCCOC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1COCCO1
• InChI: InChI=1S/C26H29ClN2O5/c27-21-4-1-18(2-5-21)16-29-9-7-26(31,8-10-29)20-3-6-23-19(13-20)14-24(34-23)25(30)28-15-22-17-32-11-12-33-22/h1-6,13-14,22,31H,7-12,15-17H2,(H,28,30)
• InChIKey: DJZJUGDWCQRHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(4-chlorobenzyl)-4-hydroxy-4-piperidinyl]-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.80692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10859683
• LogD (pH = 7.4): 1.8497962
• Log P: 2.4327207
• 摩尔折射率: 130.1139 cm^3
• 极化性: 51.33338 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.65
• LOG S: -5.4
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6