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

• ChemBase ID: 503667
• Molecular Formular: C28H43N3O
• Molecular Mass: 437.66052
• Monoisotopic Mass: 437.34061301
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CC2=CCCCC2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)CC1=CCCCC1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H43N3O/c1-29(2)15-8-16-31(28(32)19-23-9-4-3-5-10-23)22-24-13-17-30(18-14-24)27-20-25-11-6-7-12-26(25)21-27/h6-7,9,11-12,24,27H,3-5,8,10,13-22H2,1-2H3
• InChIKey: HWKAFDGGXALLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.7225108
• LogD (pH = 7.4): -0.024982192
• Log P: 3.992389
• Molar Refractivity: 136.3876 cm^3
• Polarizability: 52.56314 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: 4.93
• LOG S: -4.46
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8