5-{1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-cyclopentyl-1-benzofuran-2-carboxamide

• ChemBase编号: 323360
• 分子式: C26H29ClN2O4
• 平均质量: 468.97246
• 单一同位素质量: 468.1815851
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(ccc(c3)Cl)O)CC1)O)cc2)C(=O)NC1CCCC1
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NC1CCCC1)O
• InChI: InChI=1S/C26H29ClN2O4/c27-20-6-7-22(30)18(14-20)16-29-11-9-26(32,10-12-29)19-5-8-23-17(13-19)15-24(33-23)25(31)28-21-3-1-2-4-21/h5-8,13-15,21,30,32H,1-4,9-12,16H2,(H,28,31)
• InChIKey: NOSNHHIYVNIMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-cyclopentyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-cyclopentyl-1-benzofuran-2-carboxamide
• 别名: 5-[1-(5-chloro-2-hydroxybenzyl)-4-hydroxy-4-piperidinyl]-N-cyclopentyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.6765966
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9510134
• LogD (pH = 7.4): 2.5842793
• Log P: 2.8440006
• 摩尔折射率: 128.7198 cm^3
• 极化性: 50.538292 Å^3
• 极化表面积: 85.94 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: 3
• Log P: 4.03
• LOG S: -6.42
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5