1-amino-N-{2-[4-(pyridin-2-ylmethyl)morpholin-2-yl]ethyl}cyclopentane-1-carboxamide

• ChemBase ID: 596849
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(Cc2ncccc2)CC(OCC1)CCNC(=O)C1(N)CCCC1
• Canonical SMILES: O=C(C1(N)CCCC1)NCCC1OCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H28N4O2/c19-18(7-2-3-8-18)17(23)21-10-6-16-14-22(11-12-24-16)13-15-5-1-4-9-20-15/h1,4-5,9,16H,2-3,6-8,10-14,19H2,(H,21,23)
• InChIKey: MQBGDVQFQMEGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-{2-[4-(pyridin-2-ylmethyl)morpholin-2-yl]ethyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-{2-[4-(pyridin-2-ylmethyl)morpholin-2-yl]ethyl}cyclopentane-1-carboxamide
• Synonyms: 1-amino-N-{2-[4-(pyridin-2-ylmethyl)morpholin-2-yl]ethyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320966
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9340692
• LogD (pH = 7.4): -1.011429
• Log P: 0.36025038
• Molar Refractivity: 92.738 cm^3
• Polarizability: 36.863552 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: -0.93
• LOG S: -0.84
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6