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

• ChemBase ID: 784352
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1nc2c(n1C)cccc2)NC1CC1
• InChI: InChI=1S/C23H33N5O/c1-26-21-7-3-2-6-20(21)25-22(26)16-27-13-10-19(11-14-27)28-12-4-5-17(15-28)23(29)24-18-8-9-18/h2-3,6-7,17-19H,4-5,8-16H2,1H3,(H,24,29)
• InChIKey: LGPXABUTNNOYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.866907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3229756
• LogD (pH = 7.4): -0.9616831
• Log P: 1.6358654
• Molar Refractivity: 115.344 cm^3
• Polarizability: 46.120472 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: 1.66
• LOG S: -3.01
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5