4-(1H-imidazol-1-ylmethyl)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine

• ChemBase ID: 476004
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CCC(Cn2cncc2)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C20H27N3O3/c1-24-18-12-20-19(25-9-2-10-26-20)11-17(18)14-22-6-3-16(4-7-22)13-23-8-5-21-15-23/h5,8,11-12,15-16H,2-4,6-7,9-10,13-14H2,1H3
• InChIKey: FWTQHZFTPNWBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1100413
• LogD (pH = 7.4): 0.97987723
• Log P: 1.7057528
• Molar Refractivity: 101.0772 cm^3
• Polarizability: 39.00949 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -2.5
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 5