({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 340090
• Molecular Formular: C25H35N3O
• Molecular Mass: 393.5649
• Monoisotopic Mass: 393.27801276
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(Cc2ccncc2)CC2OCCC2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C25H35N3O/c1-21-5-2-3-6-24(21)19-27-14-10-23(11-15-27)18-28(20-25-7-4-16-29-25)17-22-8-12-26-13-9-22/h2-3,5-6,8-9,12-13,23,25H,4,7,10-11,14-20H2,1H3
• InChIKey: QLMSLHMFEXHBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• Synonyms: 1-[1-(2-methylbenzyl)piperidin-4-yl]-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5384502
• LogD (pH = 7.4): 0.4107233
• Log P: 3.8408606
• Molar Refractivity: 120.6214 cm^3
• Polarizability: 47.053555 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: 3.31
• LOG S: -2.59
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 8