N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 495517
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(n(ncc1)CCCNC(=O)c1ccc(CN2CCCCC2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C22H30N4O/c27-22(23-12-4-16-26-21(11-13-24-26)19-9-10-19)20-7-5-18(6-8-20)17-25-14-2-1-3-15-25/h5-8,11,13,19H,1-4,9-10,12,14-17H2,(H,23,27)
• InChIKey: CKXUECKJQFVGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-(1-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4225372
• LogD (pH = 7.4): 1.1942528
• Log P: 2.7521963
• Molar Refractivity: 120.9187 cm^3
• Polarizability: 41.647583 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.37
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8