1-[3-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)phenyl]ethan-1-one

• ChemBase ID: 751995
• Molecular Formular: C24H32N2O
• Molecular Mass: 364.52368
• Monoisotopic Mass: 364.25146365
• SMILES: N1(CCC(CN(Cc2cc(C(=O)C)ccc2)CCc2ccccc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)CN(Cc1cccc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C24H32N2O/c1-20(27)24-10-6-9-23(17-24)19-26(16-13-21-7-4-3-5-8-21)18-22-11-14-25(2)15-12-22/h3-10,17,22H,11-16,18-19H2,1-2H3
• InChIKey: JCJJMUVFGZCQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)phenyl]ethanone
• Synonyms: 1-(3-{[[(1-methyl-4-piperidinyl)methyl](2-phenylethyl)amino]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060518
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.67144
• LogD (pH = 7.4): 0.17341343
• Log P: 3.9728312
• Molar Refractivity: 114.6402 cm^3
• Polarizability: 44.38598 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.19
• LOG S: -2.83
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8