3-chloro-N-cyclopentyl-4-{[1-(2-methylpropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 362956
• 分子式: C21H29ClN2O3
• 平均质量: 392.91956
• 单一同位素质量: 392.18667048
• SMILES: N1(C(=O)C(C)C)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)C(C)C
• InChI: InChI=1S/C21H29ClN2O3/c1-14(2)21(26)24-11-9-17(10-12-24)27-19-8-7-15(13-18(19)22)20(25)23-16-5-3-4-6-16/h7-8,13-14,16-17H,3-6,9-12H2,1-2H3,(H,23,25)
• InChIKey: UZJJQFLSYPPASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(2-methylpropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(2-methylpropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-[(1-isobutyrylpiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3458595
• LogD (pH = 7.4): 3.34586
• Log P: 3.34586
• 摩尔折射率: 106.638 cm^3
• 极化性: 41.27883 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5