N-(2-hydroxyethyl)-1-[1-(1H-indol-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 737516
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nnn(c1)C1CN(Cc2[nH]c3c(c2)cccc3)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H24N6O2/c26-9-7-20-19(27)18-13-25(23-22-18)16-5-3-8-24(12-16)11-15-10-14-4-1-2-6-17(14)21-15/h1-2,4,6,10,13,16,21,26H,3,5,7-9,11-12H2,(H,20,27)
• InChIKey: VKMUGTOTMCURQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-[1-(1H-indol-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-[1-(1H-indol-2-ylmethyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-1-[1-(1H-indol-2-ylmethyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693449
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4068244
• LogD (pH = 7.4): 0.35183507
• Log P: 1.01774
• Molar Refractivity: 114.0207 cm^3
• Polarizability: 39.96458 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.73
• LOG S: -3.74
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 6