1-amino-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}cyclopentane-1-carboxamide

• ChemBase ID: 830680
• Molecular Formular: C17H33N3O
• Molecular Mass: 295.46342
• Monoisotopic Mass: 295.26236269
• SMILES: N1(CC(CCNC(=O)C2(N)CCCC2)CCC1)CC(C)C
• Canonical SMILES: CC(CN1CCCC(C1)CCNC(=O)C1(N)CCCC1)C
• InChI: InChI=1S/C17H33N3O/c1-14(2)12-20-11-5-6-15(13-20)7-10-19-16(21)17(18)8-3-4-9-17/h14-15H,3-13,18H2,1-2H3,(H,19,21)
• InChIKey: KBGLJDQGIPFZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}cyclopentane-1-carboxamide
• Synonyms: 1-amino-N-[2-(1-isobutylpiperidin-3-yl)ethyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -4.2779937
• LogD (pH = 7.4): -2.1109595
• Log P: 2.0283856
• Molar Refractivity: 87.7896 cm^3
• Polarizability: 34.849754 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.025787
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.82
• LOG S: -2.91
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2