N-(3-hydroxypropyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 340880
• Molecular Formular: C19H27N5O2S
• Molecular Mass: 389.51498
• Monoisotopic Mass: 389.18854613
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(SC)cc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H27N5O2S/c1-27-17-7-5-15(6-8-17)12-23-10-2-4-16(13-23)24-14-18(21-22-24)19(26)20-9-3-11-25/h5-8,14,16,25H,2-4,9-13H2,1H3,(H,20,26)
• InChIKey: ZCYPJSHRYFGAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3-hydroxypropyl)-1-{1-[4-(methylthio)benzyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6369287
• LogD (pH = 7.4): 1.1042447
• Log P: 1.6871538
• Molar Refractivity: 120.681 cm^3
• Polarizability: 41.5007 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.49
• LOG S: -4.03
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7