N-[2-hydroxy-2-(pyridin-4-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 345119
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(NCC(c1ccncc1)O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC(c1ccncc1)O
• InChI: InChI=1S/C19H24N2O3/c1-19(2,24)9-6-14-4-3-5-16(12-14)18(23)21-13-17(22)15-7-10-20-11-8-15/h3-5,7-8,10-12,17,22,24H,6,9,13H2,1-2H3,(H,21,23)
• InChIKey: GRJISXZWGZIFSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.887841
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4843642
• LogD (pH = 7.4): 1.5855579
• Log P: 1.5870597
• 摩尔折射率: 93.6802 cm^3
• 极化性: 35.90109 Å^3
• 极化表面积: 82.45 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: 4
• 质子供体: 3
• Log P: 0.9
• LOG S: -1.06
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7