2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 627339
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1CC(=O)Nc1cnn(c1)C)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)13-16-7-9-17(10-8-16)19-6-4-5-11-25(19)15-20(26)22-18-12-21-24(3)14-18/h7-10,12,14,19H,4-6,11,13,15H2,1-3H3,(H,22,26)
• InChIKey: RCCIQZVDCMDEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-N-(1-methylpyrazol-4-yl)acetamide
• Synonyms: 2-(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.435926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.621215
• LogD (pH = 7.4): 0.4132822
• Log P: 2.1063178
• Molar Refractivity: 118.2209 cm^3
• Polarizability: 40.42487 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.72
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6