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

• ChemBase ID: 612203
• Molecular Formular: C26H39N3O
• Molecular Mass: 409.60736
• Monoisotopic Mass: 409.30931288
• SMILES: C(=O)(N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C)C1=CCCC1
• Canonical SMILES: CN(CCCN(C(=O)C1=CCCC1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H39N3O/c1-27(2)14-7-15-29(26(30)22-8-3-4-9-22)20-21-12-16-28(17-13-21)25-18-23-10-5-6-11-24(23)19-25/h5-6,8,10-11,21,25H,3-4,7,9,12-20H2,1-2H3
• InChIKey: XKMIDHBLSAFVAX-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]cyclopent-1-ene-1-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]cyclopent-1-ene-1-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-1-cyclopentene-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.0997121
• LogD (pH = 7.4): -0.40217763
• Log P: 3.615186
• Molar Refractivity: 127.2374 cm^3
• Polarizability: 48.871742 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: 4.26
• LOG S: -3.74
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7