1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(naphthalene-1-carbonyl)piperidine

• ChemBase ID: 437936
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)C(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H25N3O/c1-16-19(13-24(2)23-16)15-25-12-6-9-18(14-25)22(26)21-11-5-8-17-7-3-4-10-20(17)21/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3
• InChIKey: RVTCNQBVZIHZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(naphthalene-1-carbonyl)piperidine
• IUPAC Traditional name: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalene-1-carbonyl)piperidine
• Synonyms: {1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.281143
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9312215
• LogD (pH = 7.4): 2.7002778
• Log P: 3.4466066
• Molar Refractivity: 116.5908 cm^3
• Polarizability: 41.553497 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.64
• LOG S: -3.68
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4