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

• ChemBase编号: 615112
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N(C(=O)c1cc(CCC(O)(C)C)ccc1)C(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-15-10-12-23-19(13-15)20(17-7-8-17)24-21(25)18-6-4-5-16(14-18)9-11-22(2,3)26/h4-6,10,12-14,17,20,26H,7-9,11H2,1-3H3,(H,24,25)
• InChIKey: PJBNACHPKWVBCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.83456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7289588
• LogD (pH = 7.4): 3.803772
• Log P: 3.8048215
• 摩尔折射率: 103.924 cm^3
• 极化性: 40.004288 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 2.99
• LOG S: -3.02
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7