N-[(3S)-2-oxoazepan-3-yl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 714866
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: C(=O)(c1c(OC2CCN(Cc3ncccc3)CC2)cccc1)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H30N4O3/c29-23(27-21-9-4-6-14-26-24(21)30)20-8-1-2-10-22(20)31-19-11-15-28(16-12-19)17-18-7-3-5-13-25-18/h1-3,5,7-8,10,13,19,21H,4,6,9,11-12,14-17H2,(H,26,30)(H,27,29)/t21-/m0/s1
• InChIKey: KOELUFCZVHVYHS-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -3.58

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.665875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14676334
• LogD (pH = 7.4): 1.2842684
• Log P: 1.4620088
• Molar Refractivity: 118.5717 cm^3
• Polarizability: 45.910244 Å^3
• Polar Surface Area: 83.56 Å^2