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

• ChemBase编号: 840861
• 分子式: C22H27ClN4O3
• 平均质量: 430.92778
• 单一同位素质量: 430.17716842
• SMILES: c1(C(=O)N2CCC(Oc3c(cc(C(=O)NC4CCCC4)cc3)Cl)CC2)n(ncc1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C(=O)c1ccnn1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H27ClN4O3/c1-26-19(8-11-24-26)22(29)27-12-9-17(10-13-27)30-20-7-6-15(14-18(20)23)21(28)25-16-4-2-3-5-16/h6-8,11,14,16-17H,2-5,9-10,12-13H2,1H3,(H,25,28)
• InChIKey: WWTIVIIQWFDLFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(1-methyl-1H-pyrazol-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): 2.3043582
• LogD (pH = 7.4): 2.3043733
• Log P: 2.3043735
• 摩尔折射率: 126.888 cm^3
• 极化性: 43.74446 Å^3
• 极化表面积: 76.46 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: 2.26
• LOG S: -6.54
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5