3-chloro-4-hydroxy-N-[1-(piperidine-1-carbonyl)piperidin-4-yl]benzamide

• ChemBase编号: 713055
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: C(=O)(N1CCC(NC(=O)c2cc(c(cc2)O)Cl)CC1)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)N1CCC(CC1)NC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H24ClN3O3/c19-15-12-13(4-5-16(15)23)17(24)20-14-6-10-22(11-7-14)18(25)21-8-2-1-3-9-21/h4-5,12,14,23H,1-3,6-11H2,(H,20,24)
• InChIKey: HCIRJUWOBPNYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-hydroxy-N-[1-(piperidine-1-carbonyl)piperidin-4-yl]benzamide
• IUPAC传统名: 3-chloro-4-hydroxy-N-[1-(piperidine-1-carbonyl)piperidin-4-yl]benzamide
• 别名: 3-chloro-4-hydroxy-N-[1-(piperidin-1-ylcarbonyl)piperidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 6.9687877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5515133
• LogD (pH = 7.4): 1.0065786
• Log P: 1.5659148
• 摩尔折射率: 97.1532 cm^3
• 极化性: 36.85905 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.65
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2