1-cyclobutanecarbonyl-4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidine

• ChemBase ID: 681111
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H30N4O2/c25-19(17-3-1-4-17)23-13-7-18(8-14-23)20(26)22-11-5-16(6-12-22)15-24-10-2-9-21-24/h2,9-10,16-18H,1,3-8,11-15H2
• InChIKey: BDNAQVCSUJGNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidine
• IUPAC Traditional name: 1-cyclobutanecarbonyl-4-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidine
• Synonyms: 1-(cyclobutylcarbonyl)-4-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0531555
• LogD (pH = 7.4): 1.0532904
• Log P: 1.0532922
• Molar Refractivity: 111.4994 cm^3
• Polarizability: 38.606598 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.37
• LOG S: -2.98
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4