3-(3-chlorobenzoyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 505515
• Molecular Formular: C19H24ClN3O
• Molecular Mass: 345.86636
• Monoisotopic Mass: 345.16079008
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H24ClN3O/c1-3-23-13-17(14(2)21-23)12-22-9-5-7-16(11-22)19(24)15-6-4-8-18(20)10-15/h4,6,8,10,13,16H,3,5,7,9,11-12H2,1-2H3
• InChIKey: CAGJMSPGJVCJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidine
• Synonyms: (3-chlorophenyl){1-[(1-ethyl-3-methyl-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): 1.219532
• LogD (pH = 7.4): 2.9299345
• Log P: 3.4179826
• Molar Refractivity: 109.694 cm^3
• Polarizability: 37.694046 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.79
• LOG S: -3.68
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4