6-[4-(aminomethyl)phenyl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 394405
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(c2ccc(cc2)CN)cc1
• Canonical SMILES: NCc1ccc(cc1)c1ccc(cn1)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C23H25N3O2/c1-28-21-11-6-17(7-12-21)3-2-14-25-23(27)20-10-13-22(26-16-20)19-8-4-18(15-24)5-9-19/h4-13,16H,2-3,14-15,24H2,1H3,(H,25,27)
• InChIKey: JUXPTTTYBDEEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(aminomethyl)phenyl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(aminomethyl)phenyl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: 6-[4-(aminomethyl)phenyl]-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.970719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30630615
• LogD (pH = 7.4): 1.2963631
• Log P: 3.2887657
• 摩尔折射率: 111.5456 cm^3
• 极化性: 44.2589 Å^3
• 极化表面积: 77.24 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: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.67
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 8