N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-hydroxy-2-methylbenzamide

• ChemBase编号: 453318
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)c2c(c(O)ccc2)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cccc(c1C)O)C1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-15-18(11-6-12-19(15)25)21(26)23-14-16-8-7-13-22-20(16)24(2)17-9-4-3-5-10-17/h6-8,11-13,17,25H,3-5,9-10,14H2,1-2H3,(H,23,26)
• InChIKey: PFBKNGRZEJCCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-hydroxy-2-methylbenzamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-hydroxy-2-methylbenzamide
• 别名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-hydroxy-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.282931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5679495
• LogD (pH = 7.4): 4.2359595
• Log P: 4.2659907
• 摩尔折射率: 105.2672 cm^3
• 极化性: 39.364002 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.31
• LOG S: -4.88
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5