N-cyclopropyl-3-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 680114
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC(CCC(=O)NC3CC3)CC2)ccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C23H32N4O/c1-17-14-18(2)27(25-17)22-5-3-4-20(15-22)16-26-12-10-19(11-13-26)6-9-23(28)24-21-7-8-21/h3-5,14-15,19,21H,6-13,16H2,1-2H3,(H,24,28)
• InChIKey: UXZDLBCEDNGHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-cyclopropyl-3-(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-cyclopropyl-3-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.879592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3887629
• LogD (pH = 7.4): 1.0719103
• Log P: 2.9199715
• Molar Refractivity: 114.1917 cm^3
• Polarizability: 44.318214 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -5.22
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7