1-(2-methylphenyl)-4-[1-(naphthalene-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 316765
• Molecular Formular: C27H31N3O
• Molecular Mass: 413.55454
• Monoisotopic Mass: 413.24671263
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C27H31N3O/c1-21-7-2-5-11-26(21)29-17-15-28(16-18-29)25-10-6-14-30(20-25)27(31)24-13-12-22-8-3-4-9-23(22)19-24/h2-5,7-9,11-13,19,25H,6,10,14-18,20H2,1H3
• InChIKey: UGYPAKRAZQKFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-[1-(naphthalene-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2-methylphenyl)-4-[1-(naphthalene-2-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(2-methylphenyl)-4-[1-(2-naphthoyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9405031
• LogD (pH = 7.4): 4.6036158
• Log P: 4.9965854
• Molar Refractivity: 128.2001 cm^3
• Polarizability: 49.8872 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.2
• LOG S: -5.74
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3