3-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-N-methylpyridin-2-amine

• ChemBase ID: 705181
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)OC)OC)CCC1)c1c(nccc1)NC
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1cccnc1NC
• InChI: InChI=1S/C20H26N4O3/c1-21-19-16(7-4-10-22-19)20(25)24-11-5-6-15(13-24)23-14-8-9-17(26-2)18(12-14)27-3/h4,7-10,12,15,23H,5-6,11,13H2,1-3H3,(H,21,22)
• InChIKey: GYIMMYRNSZPAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-N-methylpyridin-2-amine
• Synonyms: 3-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}carbonyl)-N-methyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.86184
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7953409
• LogD (pH = 7.4): 2.1890488
• Log P: 2.1955225
• Molar Refractivity: 107.7006 cm^3
• Polarizability: 39.506916 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.48
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 6