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

• ChemBase ID: 657050
• Molecular Formular: C22H33N5O3
• Molecular Mass: 415.52912
• Monoisotopic Mass: 415.25833994
• SMILES: c1(nnn(c1)CCC1N(Cc2c(c(OC)ccc2)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H33N5O3/c1-16(2)23-22(28)19-15-27(25-24-19)13-11-18-9-5-6-12-26(18)14-17-8-7-10-20(29-3)21(17)30-4/h7-8,10,15-16,18H,5-6,9,11-14H2,1-4H3,(H,23,28)
• InChIKey: DUBQAFBJGGQUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20090978
• LogD (pH = 7.4): 1.5547819
• Log P: 2.6516478
• Molar Refractivity: 128.3246 cm^3
• Polarizability: 44.718105 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.61
• LOG S: -3.56
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6