1-(2-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 462238
• Molecular Formular: C22H33N5O4
• Molecular Mass: 431.52852
• Monoisotopic Mass: 431.25325456
• SMILES: c1(nnn(c1)CCC1N(Cc2cc(c(c(c2)OC)O)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(CN2CCCCC2CCn2nnc(c2)C(=O)NC(C)C)cc(c1O)OC
• InChI: InChI=1S/C22H33N5O4/c1-15(2)23-22(29)18-14-27(25-24-18)10-8-17-7-5-6-9-26(17)13-16-11-19(30-3)21(28)20(12-16)31-4/h11-12,14-15,17,28H,5-10,13H2,1-4H3,(H,23,29)
• InChIKey: RKBOWXRKXMCELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[1-(4-hydroxy-3,5-dimethoxybenzyl)-2-piperidinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.426324
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.39428836
• LogD (pH = 7.4): 1.3635787
• Log P: 2.060998
• Molar Refractivity: 130.3055 cm^3
• Polarizability: 45.346294 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.91
• LOG S: -3.62
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6