[(1-cyclopentylpiperidin-4-yl)methyl]({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase ID: 534125
• Molecular Formular: C27H37N3O
• Molecular Mass: 419.60218
• Monoisotopic Mass: 419.29366282
• SMILES: N1(CCC(CN(Cc2c(OCC=C)cccc2)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H37N3O/c1-2-18-31-27-12-6-3-9-25(27)22-29(21-24-8-7-15-28-19-24)20-23-13-16-30(17-14-23)26-10-4-5-11-26/h2-3,6-9,12,15,19,23,26H,1,4-5,10-11,13-14,16-18,20-22H2
• InChIKey: ZRSDNQVOSBXPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-3-ylmethyl)amine
• Synonyms: 1-[2-(allyloxy)phenyl]-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0730721
• LogD (pH = 7.4): 1.4291825
• Log P: 4.8371305
• Molar Refractivity: 129.3646 cm^3
• Polarizability: 50.573116 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.83
• LOG S: -3.28
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 10