1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-5-phenylpentan-1-one

• ChemBase ID: 766397
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c1-32-26-15-7-6-14-25(26)29-20-18-28(19-21-29)24-13-9-17-30(22-24)27(31)16-8-5-12-23-10-3-2-4-11-23/h2-4,6-7,10-11,14-15,24H,5,8-9,12-13,16-22H2,1H3
• InChIKey: FKOFAFQJIWFMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-5-phenylpentan-1-one
• IUPAC Traditional name: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-5-phenylpentan-1-one
• Synonyms: 1-(2-methoxyphenyl)-4-[1-(5-phenylpentanoyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.717776
• LogD (pH = 7.4): 4.329136
• Log P: 4.649887
• Molar Refractivity: 131.0263 cm^3
• Polarizability: 50.581043 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.85
• LOG S: -4.77
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7