3-chloro-N-cyclopentyl-4-{[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 399011
• 分子式: C21H25ClN4O4
• 平均质量: 432.9006
• 单一同位素质量: 432.15643298
• SMILES: c1(C(=O)N2CCC(Oc3c(cc(C(=O)NC4CCCC4)cc3)Cl)CC2)nonc1C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C(=O)c1nonc1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H25ClN4O4/c1-13-19(25-30-24-13)21(28)26-10-8-16(9-11-26)29-18-7-6-14(12-17(18)22)20(27)23-15-4-2-3-5-15/h6-7,12,15-16H,2-5,8-11H2,1H3,(H,23,27)
• InChIKey: NWBGOPGAMXCNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.062578
• LogD (pH = 7.4): 2.0625782
• Log P: 2.0625782
• 摩尔折射率: 112.6972 cm^3
• 极化性: 42.131638 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.89
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5