N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 440800
• Molecular Formular: C26H39N5O
• Molecular Mass: 437.62076
• Monoisotopic Mass: 437.31546089
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCn2nccc2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)CCn1cccn1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H39N5O/c1-28(2)13-6-14-30(26(32)11-18-31-15-5-12-27-31)21-22-9-16-29(17-10-22)25-19-23-7-3-4-8-24(23)20-25/h3-5,7-8,12,15,22,25H,6,9-11,13-14,16-21H2,1-2H3
• InChIKey: DTJNCAJQSNHXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-(pyrazol-1-yl)propanamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.279721
• LogD (pH = 7.4): -1.5820605
• Log P: 2.4353125
• Molar Refractivity: 142.862 cm^3
• Polarizability: 50.696358 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.25
• LOG S: -3.2
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 9