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

• ChemBase ID: 680030
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)OC)OC)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C21H31N5O3/c1-5-25(6-2)21(27)18-15-26(23-22-18)17-9-11-24(12-10-17)14-16-7-8-19(28-3)20(13-16)29-4/h7-8,13,15,17H,5-6,9-12,14H2,1-4H3
• InChIKey: FFTPQOVSGPXSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5860397
• LogD (pH = 7.4): 1.1747124
• Log P: 1.8536254
• Molar Refractivity: 124.3055 cm^3
• Polarizability: 42.88 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: 2.61
• LOG S: -2.29
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4