N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}propanamide

• ChemBase ID: 610694
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: n1c(N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)ccnc1SC
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)c1ccnc(n1)SC
• InChI: InChI=1S/C21H28N4O2S/c1-27-18-7-3-5-17(13-18)14-23-20(26)9-8-16-6-4-12-25(15-16)19-10-11-22-21(24-19)28-2/h3,5,7,10-11,13,16H,4,6,8-9,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: GFWVPYGJEQKUGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}propanamide
• Synonyms: N-(3-methoxybenzyl)-3-{1-[2-(methylthio)-4-pyrimidinyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.073285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5165343
• LogD (pH = 7.4): 3.8211293
• Log P: 3.82701
• Molar Refractivity: 115.445 cm^3
• Polarizability: 43.754898 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -5.99
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6