4-(3-aminopiperidine-1-carbonyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 738548
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(C(=O)N2CC(N)CCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: NC1CCCN(C1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C15H17N3O2/c16-10-4-3-7-18(9-10)15(20)13-8-17-14(19)12-6-2-1-5-11(12)13/h1-2,5-6,8,10H,3-4,7,9,16H2,(H,17,19)
• InChIKey: KMFBWCIIFALXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopiperidine-1-carbonyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-(3-aminopiperidine-1-carbonyl)-2H-isoquinolin-1-one
• Synonyms: 4-[(3-aminopiperidin-1-yl)carbonyl]isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.585425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8550525
• LogD (pH = 7.4): -1.8531657
• Log P: 0.12430718
• Molar Refractivity: 76.2116 cm^3
• Polarizability: 28.996807 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.1
• LOG S: -2.4
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 1