4-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl}pyrimidine

• ChemBase ID: 744418
• Molecular Formular: C20H21N3S
• Molecular Mass: 335.46584
• Monoisotopic Mass: 335.14561869
• SMILES: s1c(ccc1CN1CCC(c2ncncc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(s1)CN1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C20H21N3S/c1-2-4-17(5-3-1)20-7-6-18(24-20)14-23-12-9-16(10-13-23)19-8-11-21-15-22-19/h1-8,11,15-16H,9-10,12-14H2
• InChIKey: YCWWHKIVCOTAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl}pyrimidine
• IUPAC Traditional name: 4-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl}pyrimidine
• Synonyms: 4-{1-[(5-phenyl-2-thienyl)methyl]piperidin-4-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.74100876
• LogD (pH = 7.4): 2.327846
• Log P: 3.9490173
• Molar Refractivity: 99.4629 cm^3
• Polarizability: 39.54966 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -3.09
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4