N-benzyl-N-ethyl-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 643777
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)c2cnc(N(Cc3ccccc3)CC)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N(Cc1ccccc1)CC
• InChI: InChI=1S/C22H29N3O2/c1-3-24(15-18-8-5-4-6-9-18)21-12-11-20(14-23-21)22(26)25-13-7-10-19(16-25)17-27-2/h4-6,8-9,11-12,14,19H,3,7,10,13,15-17H2,1-2H3
• InChIKey: BCNQKLQNZKNOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethyl-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-benzyl-N-ethyl-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N-benzyl-N-ethyl-5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2210488
• LogD (pH = 7.4): 3.2995853
• Log P: 3.3006918
• Molar Refractivity: 110.0709 cm^3
• Polarizability: 41.3723 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -4.1
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5