(3S,4R)-3-methoxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-amine

• ChemBase ID: 608391
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)c2cc3c(cc2C)OCCO3)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C16H22N2O4/c1-10-7-13-14(22-6-5-21-13)8-11(10)16(19)18-4-3-12(17)15(9-18)20-2/h7-8,12,15H,3-6,9,17H2,1-2H3/t12-,15+/m1/s1
• InChIKey: LIEAXBUTGFUTJM-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-methoxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-amine
• IUPAC Traditional name: (3S,4R)-3-methoxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-amine
• Synonyms: (3S*,4R*)-3-methoxy-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5023243
• LogD (pH = 7.4): -1.4097397
• Log P: 0.46180177
• Molar Refractivity: 82.1585 cm^3
• Polarizability: 31.802748 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -2.26
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 2