1-(4-benzylpiperidin-1-yl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propan-1-one

• ChemBase ID: 784464
• Molecular Formular: C26H38N4O
• Molecular Mass: 422.60612
• Monoisotopic Mass: 422.30456186
• SMILES: c1(n(ccn1)CC)CN1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)CCC(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H38N4O/c1-2-29-19-14-27-25(29)21-28-15-10-22(11-16-28)8-9-26(31)30-17-12-24(13-18-30)20-23-6-4-3-5-7-23/h3-7,14,19,22,24H,2,8-13,15-18,20-21H2,1H3
• InChIKey: DDVQLDIRLHIDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperidin-1-yl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperidin-1-yl)-3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}propan-1-one
• Synonyms: 4-benzyl-1-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}propanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4888906
• LogD (pH = 7.4): 3.0777957
• Log P: 3.5122712
• Molar Refractivity: 127.088 cm^3
• Polarizability: 49.17543 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -4.7
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7