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

• ChemBase ID: 330066
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(=O)(N[C@@H]1C[C@H](N)CC1)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)NC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H30N4O2/c24-18-6-7-19(15-18)26-23(28)17-4-8-21(9-5-17)29-22-10-13-27(14-11-22)16-20-3-1-2-12-25-20/h1-5,8-9,12,18-19,22H,6-7,10-11,13-16,24H2,(H,26,28)/t18-,19+/m1/s1
• InChIKey: OGWXOWJSUSOFMK-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3R)-3-aminocyclopentyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1S,3R)-3-aminocyclopentyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1S*,3R*)-3-aminocyclopentyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.15613
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3878462
• LogD (pH = 7.4): -1.3735698
• Log P: 1.2932771
• Molar Refractivity: 113.5775 cm^3
• Polarizability: 44.38239 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -1.76
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6