3-chloro-N-cyclopentyl-4-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 472007
• 分子式: C24H33ClN4O2
• 平均质量: 444.99742
• 单一同位素质量: 444.229204
• SMILES: n1(ncc(c1)CN1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)C(C)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1cnn(c1)C(C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H33ClN4O2/c1-17(2)29-16-18(14-26-29)15-28-11-9-21(10-12-28)31-23-8-7-19(13-22(23)25)24(30)27-20-5-3-4-6-20/h7-8,13-14,16-17,20-21H,3-6,9-12,15H2,1-2H3,(H,27,30)
• InChIKey: FKGHLQAQWYEVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7519926
• LogD (pH = 7.4): 3.4124887
• Log P: 3.8011596
• 摩尔折射率: 135.8488 cm^3
• 极化性: 47.897793 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -6.57
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6