methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase ID: 478945
• Molecular Formular: C25H32N4O2S
• Molecular Mass: 452.61218
• Monoisotopic Mass: 452.22459728
• SMILES: c1(C(=O)N2CC(COc3cc(CN(Cc4cn(nc4)C)C)ccc3)CCC2)sc(cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C25H32N4O2S/c1-19-9-10-24(32-19)25(30)29-11-5-7-21(17-29)18-31-23-8-4-6-20(12-23)14-27(2)15-22-13-26-28(3)16-22/h4,6,8-10,12-13,16,21H,5,7,11,14-15,17-18H2,1-3H3
• InChIKey: JPHAADTZPXTDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC Traditional name: methyl[(1-methylpyrazol-4-yl)methyl][(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• Synonyms: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[3-({1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methoxy)benzyl]methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -4.32

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8857396
• LogD (pH = 7.4): 3.5943046
• Log P: 4.078079
• Molar Refractivity: 141.6381 cm^3
• Polarizability: 49.389103 Å^3
• Polar Surface Area: 50.6 Å^2