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

• ChemBase ID: 327463
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)C2(N)CCCC2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CNC(=O)C1(N)CCCC1
• InChI: InChI=1S/C18H31N5O/c1-2-23-11-9-20-16(23)14-22-10-5-6-15(13-22)12-21-17(24)18(19)7-3-4-8-18/h9,11,15H,2-8,10,12-14,19H2,1H3,(H,21,24)
• InChIKey: DZYPZTDUFVHJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.597485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.851572
• LogD (pH = 7.4): -0.9582802
• Log P: 0.64072406
• Molar Refractivity: 95.8853 cm^3
• Polarizability: 37.486443 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.33
• LOG S: -3.22
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6