N-methyl-N-(2-phenylethyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine

• ChemBase ID: 786993
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: n1n(ccc1)CCCN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)CCCn1cccn1)CCc1ccccc1
• InChI: InChI=1S/C20H30N4/c1-22(17-11-19-8-3-2-4-9-19)20-10-5-13-23(18-20)14-7-16-24-15-6-12-21-24/h2-4,6,8-9,12,15,20H,5,7,10-11,13-14,16-18H2,1H3
• InChIKey: HZHNLBVKOXZQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-phenylethyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine
• IUPAC Traditional name: N-methyl-N-(2-phenylethyl)-1-[3-(pyrazol-1-yl)propyl]piperidin-3-amine
• Synonyms: N-methyl-N-(2-phenylethyl)-1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.035913
• LogD (pH = 7.4): 0.4865425
• Log P: 2.9770534
• Molar Refractivity: 112.4438 cm^3
• Polarizability: 39.192226 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.59
• LOG S: -2.53
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8