[(1-cyclopentylpiperidin-4-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 504092
• Molecular Formular: C25H34FN3O
• Molecular Mass: 411.5553632
• Monoisotopic Mass: 411.26859094
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2cc(c(cc2)F)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1F)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H34FN3O/c1-30-25-15-21(8-9-24(25)26)18-28(19-22-5-4-12-27-16-22)17-20-10-13-29(14-11-20)23-6-2-3-7-23/h4-5,8-9,12,15-16,20,23H,2-3,6-7,10-11,13-14,17-19H2,1H3
• InChIKey: REVVJNLQTONLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclopentyl-4-piperidinyl)-N-(4-fluoro-3-methoxybenzyl)-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8537228
• LogD (pH = 7.4): 0.66039604
• Log P: 4.248583
• Molar Refractivity: 120.4183 cm^3
• Polarizability: 46.72355 Å^3
• Polar Surface Area: 28.6 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: 4.14
• LOG S: -3.26
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7