4-[3-(2-methylphenyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 573526
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C18H21N3O/c1-13-5-2-3-7-16(13)15-6-4-10-21(12-15)18(22)14-8-9-20-17(19)11-14/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3,(H2,19,20)
• InChIKey: RGOCONDRWZGTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methylphenyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 4-[3-(2-methylphenyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: 4-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5602689
• LogD (pH = 7.4): 2.6798832
• Log P: 2.6816616
• Molar Refractivity: 89.5366 cm^3
• Polarizability: 33.240665 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.39
• LOG S: -3.4
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2