1-[(3-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 574513
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(Cc2cc(OC)ccc2)CC(NCc2ccncc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1ccncc1
• InChI: InChI=1S/C19H25N3O/c1-23-19-6-2-4-17(12-19)14-22-11-3-5-18(15-22)21-13-16-7-9-20-10-8-16/h2,4,6-10,12,18,21H,3,5,11,13-15H2,1H3
• InChIKey: RFVAAQHDTGHGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: 1-(3-methoxybenzyl)-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3347272
• LogD (pH = 7.4): 0.51411104
• Log P: 2.364933
• Molar Refractivity: 93.4552 cm^3
• Polarizability: 36.778168 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -1.78
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5