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

• ChemBase ID: 314456
• Molecular Formular: C23H29N5O3
• Molecular Mass: 423.50806
• Monoisotopic Mass: 423.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(ccc2OC)cccc3)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1c(OC)ccc2c1cccc2)C
• InChI: InChI=1S/C23H29N5O3/c1-26(13-14-29)23(30)21-16-28(25-24-21)18-9-11-27(12-10-18)15-20-19-6-4-3-5-17(19)7-8-22(20)31-2/h3-8,16,18,29H,9-15H2,1-2H3
• InChIKey: RADHOYACFXGXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-1-{1-[(2-methoxy-1-naphthyl)methyl]-4-piperidinyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574153
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4358643
• LogD (pH = 7.4): 0.2662365
• Log P: 1.5970556
• Molar Refractivity: 131.0876 cm^3
• Polarizability: 46.62066 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.02
• LOG S: -3.22
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 6