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

• ChemBase ID: 490726
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(=O)(NC[C@H]1NCCC1)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NC[C@@H]1CCCN1
• InChI: InChI=1S/C23H30N4O2/c28-23(26-16-19-5-3-13-24-19)18-6-8-21(9-7-18)29-22-10-14-27(15-11-22)17-20-4-1-2-12-25-20/h1-2,4,6-9,12,19,22,24H,3,5,10-11,13-17H2,(H,26,28)/t19-/m0/s1
• InChIKey: GJBBHUSYYZZWLS-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04283
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2917929
• LogD (pH = 7.4): -1.4909819
• Log P: 1.6061307
• Molar Refractivity: 113.8165 cm^3
• Polarizability: 44.38241 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -1.96
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7