N-butyl-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 837755
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCCCC)cc1
• Canonical SMILES: CCCCNc1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C19H27N5O/c1-2-3-9-20-18-6-5-17(14-21-18)19(25)23-12-7-16(8-13-23)15-24-11-4-10-22-24/h4-6,10-11,14,16H,2-3,7-9,12-13,15H2,1H3,(H,20,21)
• InChIKey: LUOAVGJYWYVHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-butyl-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N-butyl-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0143156
• LogD (pH = 7.4): 2.1411405
• Log P: 2.1430438
• Molar Refractivity: 112.3962 cm^3
• Polarizability: 37.412617 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -5.09
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5