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

• ChemBase编号: 557526
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: N1(C(=O)C2CCC2)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1CCC1)NC1CCCC1
• InChI: InChI=1S/C22H29ClN2O3/c23-19-14-16(21(26)24-17-6-1-2-7-17)8-9-20(19)28-18-10-12-25(13-11-18)22(27)15-4-3-5-15/h8-9,14-15,17-18H,1-7,10-13H2,(H,24,26)
• InChIKey: LIOMYBBDQWBMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-cyclobutanecarbonylpiperidin-4-yl)oxy]-N-cyclopentylbenzamide
• IUPAC传统名: 3-chloro-4-[(1-cyclobutanecarbonylpiperidin-4-yl)oxy]-N-cyclopentylbenzamide
• 别名: 3-chloro-4-{[1-(cyclobutylcarbonyl)-4-piperidinyl]oxy}-N-cyclopentylbenzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.98
• 极化表面积: 58.64 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.789038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.326702
• LogD (pH = 7.4): 3.3267028
• Log P: 3.3267028
• 摩尔折射率: 109.4368 cm^3
• 极化性: 42.39428 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5