N-methyl-3-(3-methylpiperidin-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 591052
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CCN2CC(CCC2)C)C)cc1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H28N4O/c1-17-5-3-12-23(15-17)14-10-20(25)22(2)16-18-6-8-19(9-7-18)24-13-4-11-21-24/h4,6-9,11,13,17H,3,5,10,12,14-16H2,1-2H3
• InChIKey: YFXNVTJOXWYDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(3-methylpiperidin-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: N-methyl-3-(3-methylpiperidin-1-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• Synonyms: N-methyl-3-(3-methyl-1-piperidinyl)-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8626319
• LogD (pH = 7.4): 0.2259176
• Log P: 2.5712056
• Molar Refractivity: 101.9756 cm^3
• Polarizability: 39.680443 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -3.4
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6