4-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoline

• ChemBase ID: 441718
• Molecular Formular: C23H29N5OS
• Molecular Mass: 423.57426
• Monoisotopic Mass: 423.20928157
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c3c(ncc2)cccc3)CC1)C
• Canonical SMILES: Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H29N5OS/c1-27-22(25-26-23(27)30-16-19-5-4-14-29-19)17-9-12-28(13-10-17)15-18-8-11-24-21-7-3-2-6-20(18)21/h2-3,6-8,11,17,19H,4-5,9-10,12-16H2,1H3
• InChIKey: FLQKXQRCMSBGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoline
• IUPAC Traditional name: 4-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoline
• Synonyms: 4-[(4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.63
• LOG S: -4.96
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -0.11624853
• LogD (pH = 7.4): 1.4830998
• Log P: 3.0811892
• Molar Refractivity: 123.5167 cm^3
• Polarizability: 48.250103 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0