3-(3-chlorobenzoyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 795551
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H22ClN3O/c1-13-16(10-20-21(13)2)12-22-8-4-6-15(11-22)18(23)14-5-3-7-17(19)9-14/h3,5,7,9-10,15H,4,6,8,11-12H2,1-2H3
• InChIKey: DBDDNZIWEPKSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine
• Synonyms: (3-chlorophenyl){1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.344631
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84846
• LogD (pH = 7.4): 2.580204
• Log P: 3.1293657
• Molar Refractivity: 105.5036 cm^3
• Polarizability: 35.85511 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: 3.26
• LOG S: -3.57
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4