3-chloro-N-cyclopentyl-4-{[1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 449775
• 分子式: C22H25ClN4O4
• 平均质量: 444.9113
• 单一同位素质量: 444.15643298
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C(=O)c1ccc(=O)[nH]n1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H25ClN4O4/c23-17-13-14(21(29)24-15-3-1-2-4-15)5-7-19(17)31-16-9-11-27(12-10-16)22(30)18-6-8-20(28)26-25-18/h5-8,13,15-16H,1-4,9-12H2,(H,24,29)(H,26,28)
• InChIKey: NDOVNPYYPSBWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 9.696435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9883554
• LogD (pH = 7.4): 1.9864413
• Log P: 1.9883802
• 摩尔折射率: 117.0252 cm^3
• 极化性: 44.156128 Å^3
• 极化表面积: 100.1 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: 2
• Log P: 0.97
• LOG S: -6.71
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5