N-(3,4-dimethylphenyl)-1-(isoquinoline-3-carbonyl)piperidin-3-amine

• ChemBase ID: 533386
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1ncc2c(c1)cccc2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H25N3O/c1-16-9-10-20(12-17(16)2)25-21-8-5-11-26(15-21)23(27)22-13-18-6-3-4-7-19(18)14-24-22/h3-4,6-7,9-10,12-14,21,25H,5,8,11,15H2,1-2H3
• InChIKey: OMHBMDVMOJKCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-(isoquinoline-3-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-(isoquinoline-3-carbonyl)piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1-(3-isoquinolinylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.046213
• LogD (pH = 7.4): 4.1935544
• Log P: 4.1957994
• Molar Refractivity: 110.4275 cm^3
• Polarizability: 42.56682 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.02
• LOG S: -5.9
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3