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

• ChemBase编号: 697798
• 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)c(n[nH]c1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C(=O)c1c[nH]nc1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H27ClN4O3/c1-14-18(13-24-26-14)22(29)27-10-8-17(9-11-27)30-20-7-6-15(12-19(20)23)21(28)25-16-4-2-3-5-16/h6-7,12-13,16-17H,2-5,8-11H2,1H3,(H,24,26)(H,25,28)
• InChIKey: BANYVSQNVRTRCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.733147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3918645
• LogD (pH = 7.4): 2.392044
• Log P: 2.3920665
• 摩尔折射率: 116.386 cm^3
• 极化性: 43.74359 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: 2.64
• LOG S: -6.8
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5