N-[(3-chlorophenyl)methyl]-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 578327
• Molecular Formular: C21H27ClN4O2
• Molecular Mass: 402.91768
• Monoisotopic Mass: 402.1822538
• SMILES: N1(C(=O)CCc2c[nH]nc2)CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C21H27ClN4O2/c22-19-3-1-2-17(12-19)13-23-20(27)6-4-16-8-10-26(11-9-16)21(28)7-5-18-14-24-25-15-18/h1-3,12,14-16H,4-11,13H2,(H,23,27)(H,24,25)
• InChIKey: UBFKQZJIBHDHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-chlorobenzyl)-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4515455
• LogD (pH = 7.4): 2.4516864
• Log P: 2.4516883
• Molar Refractivity: 110.9639 cm^3
• Polarizability: 42.3932 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -4.77
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8