N-[4-(propan-2-yl)phenyl]-1-(pyridine-4-carbonyl)piperidin-3-amine

• ChemBase ID: 864928
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1(C(=O)c2ccncc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1ccncc1)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H25N3O/c1-15(2)16-5-7-18(8-6-16)22-19-4-3-13-23(14-19)20(24)17-9-11-21-12-10-17/h5-12,15,19,22H,3-4,13-14H2,1-2H3
• InChIKey: MLJPQSKWAHZMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propan-2-yl)phenyl]-1-(pyridine-4-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1-(pyridine-4-carbonyl)piperidin-3-amine
• Synonyms: 1-isonicotinoyl-N-(4-isopropylphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9353
• LogD (pH = 7.4): 3.0371804
• Log P: 3.0386386
• Molar Refractivity: 98.4577 cm^3
• Polarizability: 36.92715 Å^3
• Polar Surface Area: 45.23 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: 3.33
• LOG S: -4.51
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3