(3S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(1H-imidazol-1-yl)phenoxy]piperidine

• ChemBase ID: 4664
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1c2OCOc2ccc1CN1C[C@H](CCC1)Oc1ccc(cc1)n1ccnc1
• Canonical SMILES: C1CN(C[C@H](C1)Oc1ccc(cc1)n1cncc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1
• InChIKey: HHOPJGKEAIIIDF-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(1H-imidazol-1-yl)phenoxy]piperidine
• IUPAC Traditional name: (3S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(imidazol-1-yl)phenoxy]piperidine
• Synonyms: (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE

Database IDs

• PubChem SID: 160968096; 99443482
• PubChem CID: 11740318

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.409351
• LogD (pH = 7.4): 1.9833748
• Log P: 2.8444
• Molar Refractivity: 116.0794 cm^3
• Polarizability: 41.989643 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.16
• LOG S: -3.71
• Solubility (Water): 7.37e-02 g/l

DETAILS

DrugBank - DB07011

Drug information: experimental