1-(2,3-dihydro-1H-inden-2-yl)-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase ID: 457816
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: N1(C2Cc3c(C2)cccc3)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2O/c1-24-21-10-8-18(9-11-21)22-19-7-4-12-23(15-19)20-13-16-5-2-3-6-17(16)14-20/h2-3,5-6,8-11,19-20,22H,4,7,12-15H2,1H3
• InChIKey: NDGJYPPGXHFXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-N-(4-methoxyphenyl)piperidin-3-amine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48275042
• LogD (pH = 7.4): 1.7160189
• Log P: 3.8853517
• Molar Refractivity: 100.2927 cm^3
• Polarizability: 38.259266 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.31
• LOG S: -4.41
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3