N-[3-(4-methoxyphenyl)propyl]-6-(thiomorpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 496575
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(ncc(C(=O)NCCCc2ccc(cc2)OC)cc1)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCSCC1
• InChI: InChI=1S/C20H25N3O2S/c1-25-18-7-4-16(5-8-18)3-2-10-21-20(24)17-6-9-19(22-15-17)23-11-13-26-14-12-23/h4-9,15H,2-3,10-14H2,1H3,(H,21,24)
• InChIKey: ZVIASMUHFDIZJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-(thiomorpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-(thiomorpholin-4-yl)pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-6-thiomorpholin-4-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.612955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1068795
• LogD (pH = 7.4): 3.1923664
• Log P: 3.1935816
• 摩尔折射率: 108.4102 cm^3
• 极化性: 40.735912 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.22
• LOG S: -4.66
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7