N-cyclopropyl-1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 463341
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCCn2nccc2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCCn1cccn1)NC1CC1
• InChI: InChI=1S/C20H33N5O/c26-20(22-18-5-6-18)17-4-1-11-24(16-17)19-7-14-23(15-8-19)10-3-13-25-12-2-9-21-25/h2,9,12,17-19H,1,3-8,10-11,13-16H2,(H,22,26)
• InChIKey: JXDQOLJBDJJDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.870697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.866771
• LogD (pH = 7.4): -2.4315262
• Log P: 0.61783236
• Molar Refractivity: 115.455 cm^3
• Polarizability: 40.437744 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -2.39
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7