4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 389765
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1ccc(cc1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C22H30N2O2/c1-16-11-13-23-20(14-16)15-17(2)24(5)21(25)19-8-6-18(7-9-19)10-12-22(3,4)26/h6-9,11,13-14,17,26H,10,12,15H2,1-5H3
• InChIKey: DOVJLSLECMRPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4922917
• LogD (pH = 7.4): 3.6863534
• Log P: 3.6895518
• 摩尔折射率: 106.2516 cm^3
• 极化性: 40.738197 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.3
• LOG S: -2.45
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7