N-(3,4-dimethylphenyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine

• ChemBase ID: 595151
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: n1n(ccc1)CCCN1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1ccc(cc1C)NC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C19H28N4/c1-16-7-8-18(14-17(16)2)21-19-6-3-10-22(15-19)11-5-13-23-12-4-9-20-23/h4,7-9,12,14,19,21H,3,5-6,10-11,13,15H2,1-2H3
• InChIKey: UTGHEVYAULNUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-[3-(pyrazol-1-yl)propyl]piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03866855
• LogD (pH = 7.4): 1.4574901
• Log P: 3.2466164
• Molar Refractivity: 109.4223 cm^3
• Polarizability: 36.86935 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: 3.76
• LOG S: -4.48
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6