N-({4-hydroxy-1-[2-(piperidin-1-yl)acetyl]azepan-4-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 787167
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(=O)(N1CCC(CNC(=O)c2cnccc2)(O)CCC1)CN1CCCCC1
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNC(=O)c1cccnc1)CN1CCCCC1
• InChI: InChI=1S/C20H30N4O3/c25-18(15-23-10-2-1-3-11-23)24-12-5-7-20(27,8-13-24)16-22-19(26)17-6-4-9-21-14-17/h4,6,9,14,27H,1-3,5,7-8,10-13,15-16H2,(H,22,26)
• InChIKey: CSNAQWCEGPYGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-hydroxy-1-[2-(piperidin-1-yl)acetyl]azepan-4-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({4-hydroxy-1-[2-(piperidin-1-yl)acetyl]azepan-4-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-{[4-hydroxy-1-(1-piperidinylacetyl)-4-azepanyl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.751843
• LogD (pH = 7.4): -1.0057971
• Log P: -0.4235158
• Molar Refractivity: 103.996 cm^3
• Polarizability: 39.961246 Å^3
• Polar Surface Area: 85.77 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: 0.66
• LOG S: -2.49
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 5