N-(1-methyl-1H-pyrazol-4-yl)-4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}benzamide

• ChemBase ID: 368546
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1ccc(C(=O)Nc2cn(nc2)C)cc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C21H29N5O/c1-16-5-3-4-10-26(16)20-14-25(15-20)12-17-6-8-18(9-7-17)21(27)23-19-11-22-24(2)13-19/h6-9,11,13,16,20H,3-5,10,12,14-15H2,1-2H3,(H,23,27)
• InChIKey: AOMKNGHCNBVKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-4-yl)-4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}benzamide
• IUPAC Traditional name: 4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-N-(1-methylpyrazol-4-yl)benzamide
• Synonyms: 4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5387642
• LogD (pH = 7.4): 1.0993975
• Log P: 2.6082153
• Molar Refractivity: 121.3187 cm^3
• Polarizability: 41.514977 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.19
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5