N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 703315
• 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)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-15-6-4-9-19(23-15)20(17-10-11-17)24-21(25)18-8-5-7-16(14-18)12-13-22(2,3)26/h4-9,14,17,20,26H,10-13H2,1-3H3,(H,24,25)
• InChIKey: BIOIRWRCGQUITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[cyclopropyl(6-methyl-2-pyridinyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.836843
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3530574
• LogD (pH = 7.4): 3.4218173
• Log P: 3.4227703
• 摩尔折射率: 103.4743 cm^3
• 极化性: 40.006115 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