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

• ChemBase ID: 349327
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(nnn(c1)C1CN(Cc2c3c(ccc2)cccc3)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H27N5O2/c28-13-5-11-23-22(29)21-16-27(25-24-21)19-9-4-12-26(15-19)14-18-8-3-7-17-6-1-2-10-20(17)18/h1-3,6-8,10,16,19,28H,4-5,9,11-15H2,(H,23,29)
• InChIKey: NUFUIFXWMVSQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722705
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1058662
• LogD (pH = 7.4): 0.52637404
• Log P: 2.0484133
• Molar Refractivity: 124.3723 cm^3
• Polarizability: 44.10638 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.24
• LOG S: -4.16
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7