2,2-dimethyl-N-{1-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 848418
• Molecular Formular: C21H37N5O
• Molecular Mass: 375.55138
• Monoisotopic Mass: 375.29981083
• SMILES: c1(n(ncc1)C1CCN(C2CCN(CC2)CCC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C21H37N5O/c1-5-12-24-13-7-17(8-14-24)25-15-9-18(10-16-25)26-19(6-11-22-26)23-20(27)21(2,3)4/h6,11,17-18H,5,7-10,12-16H2,1-4H3,(H,23,27)
• InChIKey: VFYFEWNSLIXRAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-{1-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-{2-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]pyrazol-3-yl}propanamide
• Synonyms: 2,2-dimethyl-N-[1-(1'-propyl-1,4'-bipiperidin-4-yl)-1H-pyrazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.37863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9554818
• LogD (pH = 7.4): -0.41463983
• Log P: 2.4605863
• Molar Refractivity: 122.9549 cm^3
• Polarizability: 42.998833 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.95