2-(methoxymethyl)-5-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase ID: 545354
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: N1(Cc2cnc(nc2)COC)CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C19H25N3OS/c1-15-4-3-5-18(10-15)24-17-6-8-22(9-7-17)13-16-11-20-19(14-23-2)21-12-16/h3-5,10-12,17H,6-9,13-14H2,1-2H3
• InChIKey: AUHFDKQYTMSDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-5-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC Traditional name: 2-(methoxymethyl)-5-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyrimidine
• Synonyms: 2-(methoxymethyl)-5-({4-[(3-methylphenyl)thio]-1-piperidinyl}methyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8399997
• LogD (pH = 7.4): 2.5466537
• Log P: 3.0130908
• Molar Refractivity: 101.7623 cm^3
• Polarizability: 39.164978 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -2.87
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6