1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 405954
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(OC)ccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)20-19(25)18-13-24(22-21-18)16-7-9-23(10-8-16)12-15-5-4-6-17(11-15)26-3/h4-6,11,13-14,16H,7-10,12H2,1-3H3,(H,20,25)
• InChIKey: JSWCSLBJHPZLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-[1-(3-methoxybenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8589375
• LogD (pH = 7.4): 0.91344625
• Log P: 1.8473877
• Molar Refractivity: 112.6158 cm^3
• Polarizability: 38.51046 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -3.58
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4