6-(4-methoxy-3,5-dimethylphenyl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 794105
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(c2cc(c(c(c2)C)OC)C)cc1
• Canonical SMILES: COc1c(C)cc(cc1C)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C23H25N3O2/c1-16-13-19(14-17(2)22(16)28-3)21-10-9-18(15-26-21)23(27)25-12-6-8-20-7-4-5-11-24-20/h4-5,7,9-11,13-15H,6,8,12H2,1-3H3,(H,25,27)
• InChIKey: JGPKZEWEKKISPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxy-3,5-dimethylphenyl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-methoxy-3,5-dimethylphenyl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(4-methoxy-3,5-dimethylphenyl)-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.991702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7969496
• LogD (pH = 7.4): 3.845429
• Log P: 3.8460834
• 摩尔折射率: 110.5739 cm^3
• 极化性: 43.502205 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 3.66
• LOG S: -3.76
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7