4-{[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]oxy}-3-chloro-N-cyclopentylbenzamide

• ChemBase编号: 551274
• 分子式: C24H34ClN3O3
• 平均质量: 447.99806
• 单一同位素质量: 447.22886964
• SMILES: N1(C(=O)C)CCC(N2CCC(Oc3c(cc(C(=O)NC4CCCC4)cc3)Cl)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H34ClN3O3/c1-17(29)27-12-8-20(9-13-27)28-14-10-21(11-15-28)31-23-7-6-18(16-22(23)25)24(30)26-19-4-2-3-5-19/h6-7,16,19-21H,2-5,8-15H2,1H3,(H,26,30)
• InChIKey: QVSHFMIKVGYQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]oxy}-3-chloro-N-cyclopentylbenzamide
• IUPAC传统名: 4-{[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]oxy}-3-chloro-N-cyclopentylbenzamide
• 别名: 4-[(1'-acetyl-1,4'-bipiperidin-4-yl)oxy]-3-chloro-N-cyclopentylbenzamide

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): -0.96095556
• LogD (pH = 7.4): 0.712834
• Log P: 2.129144
• 摩尔折射率: 122.8877 cm^3
• 极化性: 47.5964 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.78
• LOG S: -4.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5