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

• ChemBase ID: 503323
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C25H32N4O/c1-3-13-29-18-22(19(2)27-29)17-28-14-7-8-20(16-28)15-26-25(30)24-12-6-10-21-9-4-5-11-23(21)24/h4-6,9-12,18,20H,3,7-8,13-17H2,1-2H3,(H,26,30)
• InChIKey: MADHZUAHDJZKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.0211985
• LogD (pH = 7.4): 2.7936375
• Log P: 3.7290363
• Molar Refractivity: 134.0337 cm^3
• Polarizability: 48.003254 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.402775
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.89
• LOG S: -5.76
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4