1-[(2-chlorophenyl)methyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]azepan-2-one

• ChemBase ID: 654299
• Molecular Formular: C27H34ClN3O
• Molecular Mass: 452.03136
• Monoisotopic Mass: 451.2390404
• SMILES: N1(C(=O)CCC(N2CCN(C3Cc4c(CC3)cccc4)CC2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CCC(CCN1Cc1ccccc1Cl)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H34ClN3O/c28-26-8-4-3-7-23(26)20-31-14-13-24(11-12-27(31)32)29-15-17-30(18-16-29)25-10-9-21-5-1-2-6-22(21)19-25/h1-8,24-25H,9-20H2
• InChIKey: MDKYWBZZNZXBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]azepan-2-one
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]azepan-2-one
• Synonyms: 1-(2-chlorobenzyl)-5-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2625562
• LogD (pH = 7.4): 2.8117514
• Log P: 4.5154343
• Molar Refractivity: 132.1252 cm^3
• Polarizability: 51.33695 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.14
• LOG S: -3.95
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4