3-chloro-N-cyclopentyl-4-{[1-(1H-imidazole-4-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 541619
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: c1(C(=O)N2CCC(Oc3c(cc(C(=O)NC4CCCC4)cc3)Cl)CC2)nc[nH]c1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C(=O)c1c[nH]cn1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H25ClN4O3/c22-17-11-14(20(27)25-15-3-1-2-4-15)5-6-19(17)29-16-7-9-26(10-8-16)21(28)18-12-23-13-24-18/h5-6,11-13,15-16H,1-4,7-10H2,(H,23,24)(H,25,27)
• InChIKey: HWGDGFGCMLKTAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(1H-imidazole-4-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(1H-imidazole-4-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(1H-imidazol-4-ylcarbonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 10.882783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2171106
• LogD (pH = 7.4): 2.223668
• Log P: 2.2238927
• 摩尔折射率: 110.6899 cm^3
• 极化性: 41.997246 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -6.02
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5