4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 507462
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H23N3O2/c25-21-13-17(10-11-26-21)24(29)27-12-2-4-18(14-27)23(28)20-9-8-16-7-6-15-3-1-5-19(20)22(15)16/h1,3,5,8-11,13,18H,2,4,6-7,12,14H2,(H2,25,26)
• InChIKey: YDRVZMNKPPRLPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: [1-(2-aminoisonicotinoyl)piperidin-3-yl](1,2-dihydroacenaphthylen-5-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.306267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2336037
• LogD (pH = 7.4): 3.3531704
• Log P: 3.3549483
• Molar Refractivity: 114.5622 cm^3
• Polarizability: 43.683395 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -5.91
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 3