N-(3,4-dimethoxyphenyl)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-amine

• ChemBase ID: 736308
• Molecular Formular: C25H34FN3O2
• Molecular Mass: 427.5547632
• Monoisotopic Mass: 427.26350556
• SMILES: N1(C2CCN(c3c(cc(cc3)F)C)CC2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C25H34FN3O2/c1-18-15-19(26)6-8-23(18)28-13-10-22(11-14-28)29-12-4-5-21(17-29)27-20-7-9-24(30-2)25(16-20)31-3/h6-9,15-16,21-22,27H,4-5,10-14,17H2,1-3H3
• InChIKey: PDKVZCBUOKCRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-amine
• Synonyms: N-(3,4-dimethoxyphenyl)-1'-(4-fluoro-2-methylphenyl)-1,4'-bipiperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8653147
• LogD (pH = 7.4): 2.3084326
• Log P: 4.18894
• Molar Refractivity: 125.6157 cm^3
• Polarizability: 47.1387 Å^3
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.0
• LOG S: -5.84
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 4