1-[3-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)phenyl]ethan-1-one

• ChemBase ID: 318238
• Molecular Formular: C25H41N3O2
• Molecular Mass: 415.61194
• Monoisotopic Mass: 415.31987757
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H41N3O2/c1-4-28-12-6-9-25(28)20-27(19-23-7-5-8-24(17-23)21(2)29)18-22-10-13-26(14-11-22)15-16-30-3/h5,7-8,17,22,25H,4,6,9-16,18-20H2,1-3H3
• InChIKey: MDYQQTDKRUPAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)phenyl]ethanone
• Synonyms: 1-{3-[([(1-ethyl-2-pyrrolidinyl)methyl]{[1-(2-methoxyethyl)-4-piperidinyl]methyl}amino)methyl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060518
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.054411
• LogD (pH = 7.4): -0.8745396
• Log P: 2.7537384
• Molar Refractivity: 126.295 cm^3
• Polarizability: 49.202442 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.61
• LOG S: 0.21
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9