methyl 4-({2-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]azepan-1-yl}methyl)benzoate

• ChemBase ID: 615233
• Molecular Formular: C29H37N3O3
• Molecular Mass: 475.62238
• Monoisotopic Mass: 475.28349206
• SMILES: N1(C(=O)CCC(N2CCN(C3Cc4c(CC3)cccc4)CC2)CC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CCC1=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H37N3O3/c1-35-29(34)24-8-6-22(7-9-24)21-32-15-14-26(12-13-28(32)33)30-16-18-31(19-17-30)27-11-10-23-4-2-3-5-25(23)20-27/h2-9,26-27H,10-21H2,1H3
• InChIKey: TVZFFLROFCOLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({2-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]azepan-1-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({2-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]azepan-1-yl}methyl)benzoate
• Synonyms: methyl 4-({2-oxo-5-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]-1-azepanyl}methyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66040766
• LogD (pH = 7.4): 2.2078264
• Log P: 3.9148662
• Molar Refractivity: 139.3457 cm^3
• Polarizability: 53.885693 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.4
• LOG S: -3.7
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5