1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase ID: 631236
• Molecular Formular: C18H24N6O2S
• Molecular Mass: 388.48716
• Monoisotopic Mass: 388.16814504
• SMILES: n1c([nH]nc1)SCCNC(=O)Nc1ccc(C(=O)N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C18H24N6O2S/c1-13-3-2-9-24(11-13)16(25)14-4-6-15(7-5-14)22-17(26)19-8-10-27-18-20-12-21-23-18/h4-7,12-13H,2-3,8-11H2,1H3,(H2,19,22,26)(H,20,21,23)
• InChIKey: VLBZTNOZZLIJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]urea
• Synonyms: N-{4-[(3-methylpiperidin-1-yl)carbonyl]phenyl}-N'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075074
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0813622
• LogD (pH = 7.4): 1.7996043
• Log P: 2.086585
• Molar Refractivity: 109.3657 cm^3
• Polarizability: 39.96594 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.65
• LOG S: -3.44
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 6