methyl(naphthalen-1-ylmethyl)[(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase ID: 397779
• Molecular Formular: C30H32N2O2S
• Molecular Mass: 484.65228
• Monoisotopic Mass: 484.21844927
• SMILES: N1(C(=O)c2sccc2)CC(COc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)CCC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C30H32N2O2S/c1-31(21-26-10-4-9-25-8-2-3-11-28(25)26)19-23-13-15-27(16-14-23)34-22-24-7-5-17-32(20-24)30(33)29-12-6-18-35-29/h2-4,6,8-16,18,24H,5,7,17,19-22H2,1H3
• InChIKey: FDZNUPNYFWTXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(naphthalen-1-ylmethyl)[(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC Traditional name: methyl(naphthalen-1-ylmethyl)[(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• Synonyms: N-methyl-1-(1-naphthyl)-N-(4-{[1-(2-thienylcarbonyl)-3-piperidinyl]methoxy}benzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7651527
• LogD (pH = 7.4): 4.330889
• Log P: 5.993835
• Molar Refractivity: 144.1286 cm^3
• Polarizability: 56.60596 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.31
• LOG S: -5.86
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8