2-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 781725
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H26N4/c1-22-18-5-3-2-4-17(18)21-19(22)13-6-8-23(9-7-13)12-16-14-10-20-11-15(14)16/h2-5,13-16,20H,6-12H2,1H3/t14-,15+,16+
• InChIKey: WNCUHTDMMPANSN-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-1-methyl-1,3-benzodiazole
• Synonyms: 2-{1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-piperidinyl}-1-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Polarizability: 37.500145 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.397172
• LogD (pH = 7.4): -3.692849
• Log P: 1.574312
• Molar Refractivity: 92.9456 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -2.46