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

• ChemBase ID: 350016
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(cn(nc1)CC)CN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H28N4O/c1-2-27-17-19(14-25-27)16-26-12-6-7-18(15-26)13-24-23(28)22-11-5-9-20-8-3-4-10-21(20)22/h3-5,8-11,14,17-18H,2,6-7,12-13,15-16H2,1H3,(H,24,28)
• InChIKey: SAJBVTJJGWKVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5342204
• LogD (pH = 7.4): 2.3050935
• Log P: 3.0751436
• Molar Refractivity: 124.9182 cm^3
• Polarizability: 44.39416 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: 3.14
• LOG S: -4.86
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5