N-methyl-4-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 836052
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-15-6-3-4-8-18(15)25-14-16-7-5-11-23(13-16)20(24)17-9-10-22-19(12-17)21-2/h3-4,6,8-10,12,16H,5,7,11,13-14H2,1-2H3,(H,21,22)
• InChIKey: RVAUHOAETBMRHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-methyl-4-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N-methyl-4-({3-[(2-methylphenoxy)methyl]piperidin-1-yl}carbonyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6994445
• LogD (pH = 7.4): 2.7873383
• Log P: 2.7885916
• Molar Refractivity: 101.0248 cm^3
• Polarizability: 37.60036 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.33
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5