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

• ChemBase编号: 334515
• 分子式: C23H33ClN2O2
• 平均质量: 404.97332
• 单一同位素质量: 404.22305599
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C2CCCCC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C1CCCCC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H33ClN2O2/c24-21-16-17(23(27)25-18-6-4-5-7-18)10-11-22(21)28-20-12-14-26(15-13-20)19-8-2-1-3-9-19/h10-11,16,18-20H,1-9,12-15H2,(H,25,27)
• InChIKey: ANXUQOLQYQPOAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7890415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2641999
• LogD (pH = 7.4): 2.460745
• Log P: 4.674714
• 摩尔折射率: 114.1796 cm^3
• 极化性: 44.52659 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: 4.98
• LOG S: -6.36
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5