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

• ChemBase ID: 863212
• Molecular Formular: C22H31N3
• Molecular Mass: 337.50164
• Monoisotopic Mass: 337.25179801
• SMILES: N1(c2ccc(cc2)c2ccccc2)CCC(CC1)NCCCCNC
• Canonical SMILES: CNCCCCNC1CCN(CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H31N3/c1-23-15-5-6-16-24-21-13-17-25(18-14-21)22-11-9-20(10-12-22)19-7-3-2-4-8-19/h2-4,7-12,21,23-24H,5-6,13-18H2,1H3
• InChIKey: VTLYAQQZVWEVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8937776
• LogD (pH = 7.4): -2.1961114
• Log P: 3.5851922
• Molar Refractivity: 108.0136 cm^3
• Polarizability: 43.315544 Å^3
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.39
• LOG S: -3.55
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 8