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

• ChemBase ID: 847473
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nnn(c1)CCC1N(Cc2c(c(OC)ccc2)O)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cccc(c1O)CN1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-15(2)22-21(28)18-14-26(24-23-18)12-10-17-8-4-5-11-25(17)13-16-7-6-9-19(29-3)20(16)27/h6-7,9,14-15,17,27H,4-5,8,10-13H2,1-3H3,(H,22,28)
• InChIKey: CVIDWYUACGRWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.432437
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.80972904
• LogD (pH = 7.4): 0.60511124
• Log P: 1.5404783
• Molar Refractivity: 123.8423 cm^3
• Polarizability: 42.810043 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.13
• LOG S: -3.33
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6