[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase ID: 596444
• Molecular Formular: C22H38N4O
• Molecular Mass: 374.56332
• Monoisotopic Mass: 374.30456186
• SMILES: N1(CCC(CN(CC2OCCC2)CCCn2nccc2)CC1)C1CCCC1
• Canonical SMILES: C1COC(C1)CN(CC1CCN(CC1)C1CCCC1)CCCn1cccn1
• InChI: InChI=1S/C22H38N4O/c1-2-7-21(6-1)25-15-9-20(10-16-25)18-24(19-22-8-3-17-27-22)12-5-14-26-13-4-11-23-26/h4,11,13,20-22H,1-3,5-10,12,14-19H2
• InChIKey: PEKCYYYFHOQXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)[3-(pyrazol-1-yl)propyl]amine
• Synonyms: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.1374693
• LogD (pH = 7.4): -2.3241677
• Log P: 2.740408
• Molar Refractivity: 122.7829 cm^3
• Polarizability: 43.610718 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.55
• LOG S: -2.96
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 9