N-(3,4-dimethylphenyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine

• ChemBase ID: 601659
• Molecular Formular: C20H27N3
• Molecular Mass: 309.44848
• Monoisotopic Mass: 309.22049788
• SMILES: N1(Cc2nc(ccc2)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H27N3/c1-15-9-10-18(12-16(15)2)22-20-8-5-11-23(14-20)13-19-7-4-6-17(3)21-19/h4,6-7,9-10,12,20,22H,5,8,11,13-14H2,1-3H3
• InChIKey: PJKOXLXTLPTDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3879998
• LogD (pH = 7.4): 3.121404
• Log P: 3.6767185
• Molar Refractivity: 98.0895 cm^3
• Polarizability: 37.34889 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.13
• LOG S: -4.52
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4