6-(3-hydroxypiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 518105
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCCC(C1)O
• InChI: InChI=1S/C21H27N3O3/c1-27-19-9-6-16(7-10-19)4-2-12-22-21(26)17-8-11-20(23-14-17)24-13-3-5-18(25)15-24/h6-11,14,18,25H,2-5,12-13,15H2,1H3,(H,22,26)
• InChIKey: AQTBEOOENFLNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-hydroxypiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(3-hydroxypiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: 6-(3-hydroxy-1-piperidinyl)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.606696
• Log P: 2.6078854
• 摩尔折射率: 106.5536 cm^3
• 极化性: 40.138317 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.420479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5228534

Provided by Chembridge

• Log P: 2.96
• LOG S: -5.52
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2