(3R,4R)-4-amino-1-(1-methyl-1H-indole-4-carbonyl)piperidin-3-ol

• ChemBase ID: 639645
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C15H19N3O2/c1-17-7-5-10-11(3-2-4-13(10)17)15(20)18-8-6-12(16)14(19)9-18/h2-5,7,12,14,19H,6,8-9,16H2,1H3/t12-,14-/m1/s1
• InChIKey: LZOCYUAAGPUJSU-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-(1-methyl-1H-indole-4-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-(1-methylindole-4-carbonyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-[(1-methyl-1H-indol-4-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8638463
• LogD (pH = 7.4): -1.8555533
• Log P: 0.11455941
• Molar Refractivity: 77.3919 cm^3
• Polarizability: 30.753202 Å^3
• Polar Surface Area: 71.49 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: -0.72
• LOG S: -1.89
• Polar Surface Area: 71.49 Å^2
• Rotatable Bonds: 1