N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 422702
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1(nc(cc1C)C)CCC(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CCn1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O/c1-16-12-17(2)26(24-16)11-9-22(27)23-20-8-5-10-25(15-20)21-13-18-6-3-4-7-19(18)14-21/h3-4,6-7,12,20-21H,5,8-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: WLTUDDNDDKUPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.724566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6085496
• LogD (pH = 7.4): 1.0808845
• Log P: 2.4607658
• Molar Refractivity: 119.7832 cm^3
• Polarizability: 41.634857 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -5.06
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5