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

• ChemBase ID: 865430
• Molecular Formular: C25H39N3O
• Molecular Mass: 397.59666
• Monoisotopic Mass: 397.30931288
• SMILES: C(=O)(C=C(C)C)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)C=C(C)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H39N3O/c1-20(2)16-25(29)28(13-7-12-26(3)4)19-21-10-14-27(15-11-21)24-17-22-8-5-6-9-23(22)18-24/h5-6,8-9,16,21,24H,7,10-15,17-19H2,1-4H3
• InChIKey: VPZSRFGXCKQICU-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-methylbut-2-enamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-methylbut-2-enamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-methylbut-2-enamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.232743
• LogD (pH = 7.4): -0.53520966
• Log P: 3.4821541
• Molar Refractivity: 124.3635 cm^3
• Polarizability: 47.763336 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.99
• LOG S: -5.51
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8