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

• ChemBase ID: 724300
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)c2cnc(NCc3cnccc3)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCc1cccnc1
• InChI: InChI=1S/C19H24N4O2/c1-25-14-16-5-3-9-23(13-16)19(24)17-6-7-18(22-12-17)21-11-15-4-2-8-20-10-15/h2,4,6-8,10,12,16H,3,5,9,11,13-14H2,1H3,(H,21,22)
• InChIKey: IXWGANLRTNNXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.976046
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9014438
• LogD (pH = 7.4): 1.088227
• Log P: 1.0909457
• Molar Refractivity: 98.9306 cm^3
• Polarizability: 36.79342 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -4.42
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5