1-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 844523
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: n1c(CC(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)Cc1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H33N5O2/c1-16(2)24-23(30)17-7-11-27(12-8-17)18-9-13-28(14-10-18)22(29)15-21-19-5-3-4-6-20(19)25-26-21/h3-6,16-18H,7-15H2,1-2H3,(H,24,30)(H,25,26)
• InChIKey: VKCVWOOVACOSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• Synonyms: 1'-(1H-indazol-3-ylacetyl)-N-isopropyl-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.71378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0591407
• LogD (pH = 7.4): -0.6023297
• Log P: 1.250349
• Molar Refractivity: 118.3436 cm^3
• Polarizability: 46.589535 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -3.56
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4