2-[4-(4-chloro-2-hydroxybenzoyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 859789
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: c1(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c(cc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C18H24ClN3O3/c19-14-4-5-15(16(23)12-14)18(25)22-10-8-20(9-11-22)13-17(24)21-6-2-1-3-7-21/h4-5,12,23H,1-3,6-11,13H2
• InChIKey: VAQXGISJSJPMFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-chloro-2-hydroxybenzoyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(4-chloro-2-hydroxybenzoyl)piperazin-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: 5-chloro-2-({4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 7.439163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.692797
• LogD (pH = 7.4): 1.7496682
• Log P: 1.8866485
• 摩尔折射率: 97.6078 cm^3
• 极化性: 37.22264 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.36
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3