4-{4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 625476
• Molecular Formular: C23H32N6O2
• Molecular Mass: 424.53918
• Monoisotopic Mass: 424.25867429
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(N(Cc3[nH]ncc3)C)CC2)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)N[C@H]1CCCCNC1=O)Cc1ccn[nH]1
• InChI: InChI=1S/C23H32N6O2/c1-28(16-18-9-13-25-27-18)19-10-14-29(15-11-19)20-7-5-17(6-8-20)22(30)26-21-4-2-3-12-24-23(21)31/h5-9,13,19,21H,2-4,10-12,14-16H2,1H3,(H,24,31)(H,25,27)(H,26,30)/t21-/m0/s1
• InChIKey: WNGFQBVRFWJTML-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: 4-{4-[methyl(2H-pyrazol-3-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 4-{4-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperidinyl}-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.944521
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6483817
• LogD (pH = 7.4): 0.12242711
• Log P: 1.0881096
• Molar Refractivity: 122.7811 cm^3
• Polarizability: 45.92358 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.39
• LOG S: -3.78
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 6