1-(cyclopropylmethyl)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine

• ChemBase ID: 684691
• Molecular Formular: C22H25NO
• Molecular Mass: 319.44
• Monoisotopic Mass: 319.19361443
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(CC2CC2)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)CC1CC1
• InChI: InChI=1S/C22H25NO/c24-22(18-4-2-12-23(14-18)13-15-6-7-15)20-11-10-17-9-8-16-3-1-5-19(20)21(16)17/h1,3,5,10-11,15,18H,2,4,6-9,12-14H2
• InChIKey: JBPDRVHTSPXTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine
• IUPAC Traditional name: 1-(cyclopropylmethyl)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine
• Synonyms: [1-(cyclopropylmethyl)-3-piperidinyl](1,2-dihydro-5-acenaphthylenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.415314
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2673016
• LogD (pH = 7.4): 2.821376
• Log P: 4.5065975
• Molar Refractivity: 98.7055 cm^3
• Polarizability: 39.25596 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.87
• LOG S: -3.85
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4