N-[4-(propan-2-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine

• ChemBase ID: 573148
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: n1n(ccc1)CCCN1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)CCCn1cccn1)C
• InChI: InChI=1S/C20H30N4/c1-17(2)18-7-9-19(10-8-18)22-20-6-3-12-23(16-20)13-5-15-24-14-4-11-21-24/h4,7-11,14,17,20,22H,3,5-6,12-13,15-16H2,1-2H3
• InChIKey: MKEVMNOWKOAPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propan-2-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1-[3-(pyrazol-1-yl)propyl]piperidin-3-amine
• Synonyms: N-(4-isopropylphenyl)-1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19195911
• LogD (pH = 7.4): 1.7052608
• Log P: 3.4647827
• Molar Refractivity: 113.5307 cm^3
• Polarizability: 38.79251 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.24
• LOG S: -4.74
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6