N-[3-(methylamino)propyl]-1-(4-phenylphenyl)piperidin-4-amine

• ChemBase ID: 694296
• Molecular Formular: C21H29N3
• Molecular Mass: 323.47506
• Monoisotopic Mass: 323.23614794
• SMILES: N1(c2ccc(cc2)c2ccccc2)CCC(CC1)NCCCNC
• Canonical SMILES: CNCCCNC1CCN(CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H29N3/c1-22-14-5-15-23-20-12-16-24(17-13-20)21-10-8-19(9-11-21)18-6-3-2-4-7-18/h2-4,6-11,20,22-23H,5,12-17H2,1H3
• InChIKey: AGFXLUJFXWGZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylamino)propyl]-1-(4-phenylphenyl)piperidin-4-amine
• IUPAC Traditional name: N-[3-(methylamino)propyl]-1-(4-phenylphenyl)piperidin-4-amine
• Synonyms: N-(1-biphenyl-4-ylpiperidin-4-yl)-N'-methylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.035773
• LogD (pH = 7.4): -1.1485465
• Log P: 3.0678296
• Molar Refractivity: 103.369 cm^3
• Polarizability: 41.468685 Å^3
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.72
• LOG S: -3.73
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 7