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

• ChemBase编号: 442099
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H25ClN2O3/c1-13(23)22-10-8-16(9-11-22)25-18-7-6-14(12-17(18)20)19(24)21-15-4-2-3-5-15/h6-7,12,15-16H,2-5,8-11H2,1H3,(H,21,24)
• InChIKey: CPCQYMZKOKTVRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1023376
• LogD (pH = 7.4): 2.1023378
• Log P: 2.1023378
• 摩尔折射率: 97.4366 cm^3
• 极化性: 37.608643 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.72
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4