3-(3-hydroxy-3-methylbutyl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide

• ChemBase编号: 598188
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCNc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCNc1cccnc1
• InChI: InChI=1S/C19H25N3O2/c1-19(2,24)9-8-15-5-3-6-16(13-15)18(23)22-12-11-21-17-7-4-10-20-14-17/h3-7,10,13-14,21,24H,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: IPJOJAWCAOBTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(pyridin-3-ylamino)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(3-pyridinylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.876981
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4909592
• LogD (pH = 7.4): 1.762039
• Log P: 1.7674205
• 摩尔折射率: 97.3879 cm^3
• 极化性: 36.427036 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 0.63
• LOG S: -2.13
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 8