(3S,4R)-3-methoxy-1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)piperidin-4-amine

• ChemBase ID: 681228
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](CC2)N)OC)c2nc([nH]c2ccc1)C
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C15H20N4O2/c1-9-17-12-5-3-4-10(14(12)18-9)15(20)19-7-6-11(16)13(8-19)21-2/h3-5,11,13H,6-8,16H2,1-2H3,(H,17,18)/t11-,13+/m1/s1
• InChIKey: HZCFNMMFOFJTTR-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-methoxy-1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)piperidin-4-amine
• IUPAC Traditional name: (3S,4R)-3-methoxy-1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)piperidin-4-amine
• Synonyms: (3S*,4R*)-3-methoxy-1-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.510518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3140392
• LogD (pH = 7.4): -2.0301454
• Log P: -0.15542923
• Molar Refractivity: 79.5111 cm^3
• Polarizability: 31.782612 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.06
• LOG S: -1.71
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 2