N-phenyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine

• ChemBase ID: 761466
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1n(ccc1)CCCN1CC(Nc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)NC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C17H24N4/c1-2-7-16(8-3-1)19-17-9-4-11-20(15-17)12-6-14-21-13-5-10-18-21/h1-3,5,7-8,10,13,17,19H,4,6,9,11-12,14-15H2
• InChIKey: VPKKREYOYBSJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine
• IUPAC Traditional name: N-phenyl-1-[3-(pyrazol-1-yl)propyl]piperidin-3-amine
• Synonyms: N-phenyl-1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0484083
• LogD (pH = 7.4): 0.47078001
• Log P: 2.2197738
• Molar Refractivity: 99.3399 cm^3
• Polarizability: 33.338253 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -3.5
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6