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

• ChemBase编号: 335907
• 分子式: C24H36ClN3O2
• 平均质量: 434.01454
• 单一同位素质量: 433.24960509
• SMILES: C(=O)(c1cc(c(OC2CCN(C3CCN(CC3)CC)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H36ClN3O2/c1-2-27-13-9-20(10-14-27)28-15-11-21(12-16-28)30-23-8-7-18(17-22(23)25)24(29)26-19-5-3-4-6-19/h7-8,17,19-21H,2-6,9-16H2,1H3,(H,26,29)
• InChIKey: FXXFZNSMCALZJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(1-ethylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(1-ethylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-[(1'-ethyl-1,4'-bipiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.7890415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8455247
• LogD (pH = 7.4): 0.80503315
• Log P: 3.2590578
• 摩尔折射率: 123.3651 cm^3
• 极化性: 47.89493 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.05
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5