({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 670871
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: N1(CC(CN(Cc2cnccc2)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C22H31N3O/c1-24(16-20-5-3-12-23-15-20)17-21-6-4-13-25(18-21)14-11-19-7-9-22(26-2)10-8-19/h3,5,7-10,12,15,21H,4,6,11,13-14,16-18H2,1-2H3
• InChIKey: AMLNEANAJVCJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyridin-3-ylmethyl)amine
• Synonyms: ({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methyl(3-pyridinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.193381
• LogD (pH = 7.4): 0.44080558
• Log P: 3.0813968
• Molar Refractivity: 108.4449 cm^3
• Polarizability: 42.23899 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: 3.17
• LOG S: -2.12
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7