1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(naphthalene-1-carbonyl)piperidine

• ChemBase ID: 410096
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C24H29N3O/c1-3-13-27-18(2)21(15-25-27)17-26-14-7-10-20(16-26)24(28)23-12-6-9-19-8-4-5-11-22(19)23/h4-6,8-9,11-12,15,20H,3,7,10,13-14,16-17H2,1-2H3
• InChIKey: DAXANSSVTIUGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(naphthalene-1-carbonyl)piperidine
• IUPAC Traditional name: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3-(naphthalene-1-carbonyl)piperidine
• Synonyms: {1-[(5-methyl-1-propyl-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): 1.900836
• LogD (pH = 7.4): 3.6678076
• Log P: 4.3941283
• Molar Refractivity: 126.4216 cm^3
• Polarizability: 45.248024 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.7
• LOG S: -4.65
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4