5-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 465151
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H25N3O3/c21-15-12-20(17(23)13-5-6-16(22)18-11-13)10-7-14(15)19-8-3-1-2-4-9-19/h5-6,11,14-15,21H,1-4,7-10,12H2,(H,18,22)/t14-,15-/m1/s1
• InChIKey: CSGDCXKVOOGVCP-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[(3R*,4R*)-4-(1-azepanyl)-3-hydroxy-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.638424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.695704
• LogD (pH = 7.4): -2.5371685
• Log P: -0.53323466
• Molar Refractivity: 88.9513 cm^3
• Polarizability: 33.951805 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.29
• LOG S: -2.59
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 2