2-(3-methoxypiperidin-1-yl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 668998
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N2CC(OC)CCC2)cc1
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-28-19-4-2-10-25(16-19)20-6-5-18(14-22-20)21(27)24-12-7-17(8-13-24)15-26-11-3-9-23-26/h3,5-6,9,11,14,17,19H,2,4,7-8,10,12-13,15-16H2,1H3
• InChIKey: OPANHYHMMUBTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypiperidin-1-yl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 2-(3-methoxypiperidin-1-yl)-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridine
• Synonyms: 2-(3-methoxy-1-piperidinyl)-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7899873
• LogD (pH = 7.4): 1.8718418
• Log P: 1.8729995
• Molar Refractivity: 121.0121 cm^3
• Polarizability: 41.07005 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -4.49
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4