1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one

• ChemBase ID: 686607
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H22N2O4/c1-20-15-9-18(7-6-12(15)17)16(19)5-3-11-2-4-13-14(8-11)22-10-21-13/h2,4,8,12,15H,3,5-7,9-10,17H2,1H3/t12-,15+/m1/s1
• InChIKey: MKICTGFHDVBZND-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• Synonyms: (3S*,4R*)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4809124
• LogD (pH = 7.4): -1.388337
• Log P: 0.48321536
• Molar Refractivity: 80.5792 cm^3
• Polarizability: 32.08574 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -2.25
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 4