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

• ChemBase ID: 481433
• Molecular Formular: C29H39N3O
• Molecular Mass: 445.63946
• Monoisotopic Mass: 445.30931288
• SMILES: C(=O)(N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C)c1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCN(C)C
• InChI: InChI=1S/C29H39N3O/c1-4-23-10-12-25(13-11-23)29(33)32(17-7-16-30(2)3)22-24-14-18-31(19-15-24)28-20-26-8-5-6-9-27(26)21-28/h4-6,8-13,24,28H,1,7,14-22H2,2-3H3
• InChIKey: XQTNAHHDJWJXMG-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]-4-ethenylbenzamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-4-ethenylbenzamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-4-vinylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0281544
• LogD (pH = 7.4): 0.6693777
• Log P: 4.6867414
• Molar Refractivity: 140.1171 cm^3
• Polarizability: 53.549423 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.62
• LOG S: -4.57
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8