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

• ChemBase ID: 431379
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(cnnc1)CCN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)CCn1cnnc1
• InChI: InChI=1S/C21H25N5O/c27-21(20-9-3-7-18-6-1-2-8-19(18)20)22-13-17-5-4-10-25(14-17)11-12-26-15-23-24-16-26/h1-3,6-9,15-17H,4-5,10-14H2,(H,22,27)
• InChIKey: MPJBCYVTODIUJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC Traditional name: N-({1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• Synonyms: N-({1-[2-(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): -1.4238985
• LogD (pH = 7.4): 0.3125966
• Log P: 1.5124778
• Molar Refractivity: 108.8103 cm^3
• Polarizability: 41.657463 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: 2.15
• LOG S: -3.69
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6