3-chloro-4-[(1-cyclobutylpiperidin-4-yl)oxy]-N-cyclopentylbenzamide

• ChemBase编号: 621217
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C2CCC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCC1)NC1CCCC1
• InChI: InChI=1S/C21H29ClN2O2/c22-19-14-15(21(25)23-16-4-1-2-5-16)8-9-20(19)26-18-10-12-24(13-11-18)17-6-3-7-17/h8-9,14,16-18H,1-7,10-13H2,(H,23,25)
• InChIKey: HWWHXTUKRFLNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-cyclobutylpiperidin-4-yl)oxy]-N-cyclopentylbenzamide
• IUPAC传统名: 3-chloro-4-[(1-cyclobutylpiperidin-4-yl)oxy]-N-cyclopentylbenzamide
• 别名: 3-chloro-4-[(1-cyclobutyl-4-piperidinyl)oxy]-N-cyclopentylbenzamide

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60265994
• LogD (pH = 7.4): 2.2120924
• Log P: 3.7855768
• 摩尔折射率: 104.9776 cm^3
• 极化性: 40.84659 Å^3
• 极化表面积: 41.57 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: 3.87
• LOG S: -5.67
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5