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

• ChemBase ID: 729861
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)OC)C)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C20H29N5O3/c1-15-11-16(6-7-19(15)28-2)12-24-9-3-5-17(13-24)25-14-18(22-23-25)20(27)21-8-4-10-26/h6-7,11,14,17,26H,3-5,8-10,12-13H2,1-2H3,(H,21,27)
• InChIKey: MOXCMZKBMJCNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3-hydroxypropyl)-1-[1-(4-methoxy-3-methylbenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722129
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1590472
• LogD (pH = 7.4): 0.61362535
• Log P: 1.4146868
• Molar Refractivity: 119.4265 cm^3
• Polarizability: 40.912346 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.35
• LOG S: -3.82
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7