N-({1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase ID: 685120
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1(c(nnc1)C)CCN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)CCn1cnnc1C
• InChI: InChI=1S/C22H27N5O/c1-17-25-24-16-27(17)13-12-26-11-5-6-18(15-26)14-23-22(28)21-10-4-8-19-7-2-3-9-20(19)21/h2-4,7-10,16,18H,5-6,11-15H2,1H3,(H,23,28)
• InChIKey: CTVMGPSDZVYHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC Traditional name: N-({1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• Synonyms: N-({1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3539772
• LogD (pH = 7.4): 0.36602968
• Log P: 1.6355425
• Molar Refractivity: 113.251 cm^3
• Polarizability: 43.4229 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -4.0
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6