(1R,5S,6S)-6-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 693292
• Molecular Formular: C19H28ClN3O
• Molecular Mass: 349.89812
• Monoisotopic Mass: 349.19209021
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(CC1)CCOc1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H28ClN3O/c1-14-10-15(20)2-3-19(14)24-9-8-22-4-6-23(7-5-22)13-18-16-11-21-12-17(16)18/h2-3,10,16-18,21H,4-9,11-13H2,1H3/t16-,17+,18+
• InChIKey: LMOIZFUTQHOECK-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r*)-6-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.153083
• LogD (pH = 7.4): -2.435015
• Log P: 2.280246
• Molar Refractivity: 99.3498 cm^3
• Polarizability: 39.1182 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -2.55
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 6