3-(4-chloro-2-methylbenzoyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine

• ChemBase ID: 652324
• Molecular Formular: C21H23ClN4O2S
• Molecular Mass: 430.95092
• Monoisotopic Mass: 430.12302468
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C21H23ClN4O2S/c1-14-10-16(22)5-7-18(14)20(27)15-4-3-9-26(11-15)12-17-6-8-19(28-17)29-21-24-23-13-25(21)2/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3
• InChIKey: NJZLUDNURUEYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-methylbenzoyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• IUPAC Traditional name: 3-(4-chloro-2-methylbenzoyl)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• Synonyms: (4-chloro-2-methylphenyl)[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555845
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4174569
• LogD (pH = 7.4): 3.9437213
• Log P: 4.1826572
• Molar Refractivity: 118.361 cm^3
• Polarizability: 44.542248 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.83
• LOG S: -5.21
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6