N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)acetamide

• ChemBase ID: 549319
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1CC(=O)Nc1cn(nc1C)C)C
• InChI: InChI=1S/C21H31N5O/c1-16-19(14-25(4)23-16)22-21(27)15-26-12-6-5-7-20(26)18-10-8-17(9-11-18)13-24(2)3/h8-11,14,20H,5-7,12-13,15H2,1-4H3,(H,22,27)
• InChIKey: PZCCZHCKKPNKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-N-(1,3-dimethylpyrazol-4-yl)acetamide
• Synonyms: 2-(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.329096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4240022
• LogD (pH = 7.4): 0.5652622
• Log P: 2.237688
• Molar Refractivity: 122.8124 cm^3
• Polarizability: 42.187267 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: 2.72
• LOG S: -4.22
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6