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

• ChemBase ID: 642377
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2c(c(OC)ccc2)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCC(CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C20H29N5O3/c1-14(2)21-20(26)17-13-25(23-22-17)16-8-10-24(11-9-16)12-15-6-5-7-18(27-3)19(15)28-4/h5-7,13-14,16H,8-12H2,1-4H3,(H,21,26)
• InChIKey: MAJGACJKMUWAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.84326
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.63251925
• LogD (pH = 7.4): 1.1082774
• Log P: 1.6897165
• Molar Refractivity: 119.079 cm^3
• Polarizability: 41.043438 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 1
• Log P: 1.05
• LOG S: -3.71