3-(3-hydroxy-3-methylbutyl)-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 712420
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N(C(=O)c1cc(CCC(O)(C)C)ccc1)(Cc1ccncc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1ccncc1)C
• InChI: InChI=1S/C22H30N2O2/c1-17(2)15-24(16-19-9-12-23-13-10-19)21(25)20-7-5-6-18(14-20)8-11-22(3,4)26/h5-7,9-10,12-14,17,26H,8,11,15-16H2,1-4H3
• InChIKey: LYLYEWOCRXSNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-isobutyl-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.575773
• LogD (pH = 7.4): 3.6837544
• Log P: 3.685374
• 摩尔折射率: 106.3586 cm^3
• 极化性: 40.814903 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.61
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8