{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(isoquinolin-5-ylmethyl)(2-methoxyethyl)amine

• ChemBase ID: 418741
• Molecular Formular: C28H35N3O
• Molecular Mass: 429.597
• Monoisotopic Mass: 429.27801276
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2c3c(cncc3)ccc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cccc2c1ccnc2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H35N3O/c1-32-15-14-30(21-26-10-4-9-25-18-29-12-11-28(25)26)19-22-6-5-13-31(20-22)27-16-23-7-2-3-8-24(23)17-27/h2-4,7-12,18,22,27H,5-6,13-17,19-21H2,1H3
• InChIKey: AJPDSHLCOANOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(isoquinolin-5-ylmethyl)(2-methoxyethyl)amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(isoquinolin-5-ylmethyl)(2-methoxyethyl)amine
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(5-isoquinolinylmethyl)-2-methoxyethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6888233
• LogD (pH = 7.4): 0.8372112
• Log P: 4.2812247
• Molar Refractivity: 132.4552 cm^3
• Polarizability: 52.710094 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.16
• LOG S: -3.03
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7