N-[(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide

• ChemBase ID: 786874
• Molecular Formular: C27H28N4O
• Molecular Mass: 424.53742
• Monoisotopic Mass: 424.22631154
• SMILES: n1(nccc1)c1ccc(CN2CC(CNC(=O)c3c4c(ccc3)cccc4)CCC2)cc1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H28N4O/c32-27(26-10-3-8-23-7-1-2-9-25(23)26)28-18-22-6-4-16-30(20-22)19-21-11-13-24(14-12-21)31-17-5-15-29-31/h1-3,5,7-15,17,22H,4,6,16,18-20H2,(H,28,32)
• InChIKey: IREXNJVAEBSEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide
• IUPAC Traditional name: N-[(1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide
• Synonyms: N-({1-[4-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methyl)-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2219592
• LogD (pH = 7.4): 2.854258
• Log P: 4.376294
• Molar Refractivity: 129.6279 cm^3
• Polarizability: 51.118916 Å^3
• Polar Surface Area: 50.16 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: 4.55
• LOG S: -6.13
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6