3-chloro-N-cyclopentyl-4-{[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 454794
• 分子式: C22H26ClN3O4
• 平均质量: 431.91254
• 单一同位素质量: 431.16118401
• SMILES: c1(C(=O)N2CCC(Oc3c(cc(C(=O)NC4CCCC4)cc3)Cl)CC2)c(nco1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C(=O)c1ocnc1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H26ClN3O4/c1-14-20(29-13-24-14)22(28)26-10-8-17(9-11-26)30-19-7-6-15(12-18(19)23)21(27)25-16-4-2-3-5-16/h6-7,12-13,16-17H,2-5,8-11H2,1H3,(H,25,27)
• InChIKey: GDAOXGASAXKJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9497746
• LogD (pH = 7.4): 1.949775
• Log P: 1.949775
• 摩尔折射率: 113.2855 cm^3
• 极化性: 42.953785 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 1.98
• LOG S: -6.26
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5