{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase ID: 414865
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: c1(ncc(CN2CCC(C(c3sccc3)O)CC2)cn1)C1CCCCC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H29N3OS/c25-20(19-7-4-12-26-19)17-8-10-24(11-9-17)15-16-13-22-21(23-14-16)18-5-2-1-3-6-18/h4,7,12-14,17-18,20,25H,1-3,5-6,8-11,15H2
• InChIKey: JSFRCUZLDPMPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC Traditional name: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• Synonyms: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0566137
• LogD (pH = 7.4): 3.6413326
• Log P: 3.9299023
• Molar Refractivity: 106.8066 cm^3
• Polarizability: 41.32831 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.22
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5