(3S)-3-({5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)azepan-2-one

• ChemBase ID: 481572
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N[C@@H]2C(=O)NCCCC2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H28N6O2/c28-20-18(4-1-2-9-22-20)25-19-6-5-17(14-23-19)21(29)26-12-7-16(8-13-26)15-27-11-3-10-24-27/h3,5-6,10-11,14,16,18H,1-2,4,7-9,12-13,15H2,(H,22,28)(H,23,25)/t18-/m0/s1
• InChIKey: BVNSXXPGLQXAGL-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)azepan-2-one
• IUPAC Traditional name: (3S)-3-({5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)azepan-2-one
• Synonyms: (3S)-3-[(5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinyl)amino]-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.532123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.67527026
• LogD (pH = 7.4): 0.7747439
• Log P: 0.77618396
• Molar Refractivity: 123.2134 cm^3
• Polarizability: 41.6021 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -3.78
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5