N-(3,5-dimethoxyphenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 718146
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1(Cc2ncccn2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2ncccn2)cc(c1)OC
• InChI: InChI=1S/C21H28N4O3/c1-27-18-11-17(12-19(13-18)28-2)24-21(26)7-6-16-5-3-10-25(14-16)15-20-22-8-4-9-23-20/h4,8-9,11-13,16H,3,5-7,10,14-15H2,1-2H3,(H,24,26)
• InChIKey: ZUVYRLCQOXDKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2809952
• LogD (pH = 7.4): 2.2385423
• Log P: 2.2857935
• Molar Refractivity: 109.4604 cm^3
• Polarizability: 41.73875 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -4.05
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8