N-[1-(3-phenylpropyl)piperidin-3-yl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 463391
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1(nccc1)CCC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C20H28N4O/c25-20(11-16-24-15-6-12-21-24)22-19-10-5-14-23(17-19)13-4-9-18-7-2-1-3-8-18/h1-3,6-8,12,15,19H,4-5,9-11,13-14,16-17H2,(H,22,25)
• InChIKey: CBBZRCVUGRPZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-phenylpropyl)piperidin-3-yl]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[1-(3-phenylpropyl)piperidin-3-yl]-3-(pyrazol-1-yl)propanamide
• Synonyms: N-[1-(3-phenylpropyl)-3-piperidinyl]-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.695217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.527208
• LogD (pH = 7.4): 1.1877052
• Log P: 2.4747474
• Molar Refractivity: 111.6632 cm^3
• Polarizability: 38.92204 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: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -3.71
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8