N-cyclopropyl-1-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 681790
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c1(n(ccn1)C)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1nccn1C)NC1CC1
• InChI: InChI=1S/C19H31N5O/c1-22-12-8-20-18(22)14-23-10-6-17(7-11-23)24-9-2-3-15(13-24)19(25)21-16-4-5-16/h8,12,15-17H,2-7,9-11,13-14H2,1H3,(H,21,25)
• InChIKey: XOCLQVGVNOXDLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.876414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8047054
• LogD (pH = 7.4): -2.377944
• Log P: 0.2311373
• Molar Refractivity: 99.3883 cm^3
• Polarizability: 38.600014 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -1.98
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5