(3S,4R)-1-(isoquinoline-5-carbonyl)-3-methoxypiperidin-4-amine

• ChemBase ID: 337239
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C16H19N3O2/c1-21-15-10-19(8-6-14(15)17)16(20)13-4-2-3-11-9-18-7-5-12(11)13/h2-5,7,9,14-15H,6,8,10,17H2,1H3/t14-,15+/m1/s1
• InChIKey: CFWFSKBLNDOLKP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(isoquinoline-5-carbonyl)-3-methoxypiperidin-4-amine
• IUPAC Traditional name: (3S,4R)-1-(isoquinoline-5-carbonyl)-3-methoxypiperidin-4-amine
• Synonyms: (3S*,4R*)-1-(isoquinolin-5-ylcarbonyl)-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.772169
• LogD (pH = 7.4): -1.6646835
• Log P: 0.20705219
• Molar Refractivity: 80.4532 cm^3
• Polarizability: 32.314713 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.68
• LOG S: -2.01
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 2