1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 465712
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCCn3nccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCCn1cccn1
• InChI: InChI=1S/C21H33N5O2/c27-20(22-9-2-12-26-13-3-10-23-26)18-4-1-11-25(16-18)19-7-14-24(15-8-19)21(28)17-5-6-17/h3,10,13,17-19H,1-2,4-9,11-12,14-16H2,(H,22,27)
• InChIKey: BBBLWKSRPFKMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(pyrazol-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1'-(cyclopropylcarbonyl)-N-[3-(1H-pyrazol-1-yl)propyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.586064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2301638
• LogD (pH = 7.4): -1.9569174
• Log P: 0.15895838
• Molar Refractivity: 119.9142 cm^3
• Polarizability: 42.05198 Å^3
• Polar Surface Area: 70.47 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: 0.43
• LOG S: -2.39
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7