N-(4-{4-[(2-hydroxybutyl)amino]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide

• ChemBase编号: 398320
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCC(O)CC)CC2)cc1
• Canonical SMILES: CCC(CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C)O
• InChI: InChI=1S/C24H33N3O2/c1-4-22(28)16-25-19-11-13-27(14-12-19)21-8-6-20(7-9-21)26-24(29)23-10-5-17(2)15-18(23)3/h5-10,15,19,22,25,28H,4,11-14,16H2,1-3H3,(H,26,29)
• InChIKey: QSQVDIPJXJJSDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(2-hydroxybutyl)amino]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide
• IUPAC传统名: N-(4-{4-[(2-hydroxybutyl)amino]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide
• 别名: N-(4-{4-[(2-hydroxybutyl)amino]-1-piperidinyl}phenyl)-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.623536
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8691345
• LogD (pH = 7.4): 1.5887417
• Log P: 4.092771
• 摩尔折射率: 121.494 cm^3
• 极化性: 45.605015 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.19
• LOG S: -5.16
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6