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

• ChemBase ID: 400732
• Molecular Formular: C22H33N5O3
• Molecular Mass: 415.52912
• Monoisotopic Mass: 415.25833994
• SMILES: c1(nnn(c1)CCC1N(Cc2cc(c(cc2)OC)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H33N5O3/c1-16(2)23-22(28)19-15-27(25-24-19)12-10-18-7-5-6-11-26(18)14-17-8-9-20(29-3)21(13-17)30-4/h8-9,13,15-16,18H,5-7,10-12,14H2,1-4H3,(H,23,28)
• InChIKey: IFNBELHTFUDLRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850469
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.301458
• LogD (pH = 7.4): 1.4299649
• Log P: 2.6516478
• Molar Refractivity: 128.3246 cm^3
• Polarizability: 44.717873 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: -3.64
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6