4-[(3-hydroxypiperidin-3-yl)methyl]-N-(2-methylphenyl)piperazine-1-carboxamide

• ChemBase编号: 590448
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(N1CCN(CC2(O)CNCCC2)CC1)Nc1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)CC1(O)CCCNC1)Nc1ccccc1C
• InChI: InChI=1S/C18H28N4O2/c1-15-5-2-3-6-16(15)20-17(23)22-11-9-21(10-12-22)14-18(24)7-4-8-19-13-18/h2-3,5-6,19,24H,4,7-14H2,1H3,(H,20,23)
• InChIKey: LNLZISWYACBWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxypiperidin-3-yl)methyl]-N-(2-methylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-[(3-hydroxypiperidin-3-yl)methyl]-N-(2-methylphenyl)piperazine-1-carboxamide
• 别名: 4-[(3-hydroxypiperidin-3-yl)methyl]-N-(2-methylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.462989
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8619585
• LogD (pH = 7.4): -1.3635346
• Log P: 1.0201316
• 摩尔折射率: 96.5999 cm^3
• 极化性: 36.897305 Å^3
• 极化表面积: 67.84 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: 3
• Log P: 0.94
• LOG S: -2.43
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 3