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

• ChemBase ID: 412331
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc(cc2)OC)OC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1OC)OC)CC
• InChI: InChI=1S/C21H31N5O3/c1-5-25(6-2)21(27)19-15-26(23-22-19)17-8-7-11-24(14-17)13-16-9-10-18(28-3)12-20(16)29-4/h9-10,12,15,17H,5-8,11,13-14H2,1-4H3
• InChIKey: OWAZMJPWTRALSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(2,4-dimethoxybenzyl)-3-piperidinyl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.28777528
• LogD (pH = 7.4): 1.9381492
• Log P: 2.3110282
• Molar Refractivity: 124.0847 cm^3
• Polarizability: 42.878674 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.11
• LOG S: -2.31
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4