N-(1-methyl-1H-pyrazol-4-yl)-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)acetamide

• ChemBase ID: 527145
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)16-6-8-17(9-7-16)22-18-5-4-10-25(13-18)14-20(26)23-19-11-21-24(3)12-19/h6-9,11-12,15,18,22H,4-5,10,13-14H2,1-3H3,(H,23,26)
• InChIKey: BDLSNQGBABROOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-4-yl)-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)acetamide
• IUPAC Traditional name: 2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-N-(1-methylpyrazol-4-yl)acetamide
• Synonyms: 2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.43492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0858316
• LogD (pH = 7.4): 2.3919067
• Log P: 2.5153875
• Molar Refractivity: 118.9382 cm^3
• Polarizability: 39.96473 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -4.41
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6