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

• ChemBase ID: 609897
• Molecular Formular: C24H30N4O2S
• Molecular Mass: 438.5856
• Monoisotopic Mass: 438.20894722
• SMILES: N1(C(=O)c2sccc2)CC(COc2cc(CN(Cc3cn(nc3)C)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C24H30N4O2S/c1-26(15-21-13-25-27(2)16-21)14-19-6-3-8-22(12-19)30-18-20-7-4-10-28(17-20)24(29)23-9-5-11-31-23/h3,5-6,8-9,11-13,16,20H,4,7,10,14-15,17-18H2,1-2H3
• InChIKey: VMHHRVIULGKJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2398788
• LogD (pH = 7.4): 2.9484437
• Log P: 3.4322183
• Molar Refractivity: 136.5818 cm^3
• Polarizability: 47.6287 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -4.16
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8