(3S,4R)-1-(1H-indole-2-carbonyl)-3-methoxypiperidin-4-amine

• ChemBase ID: 835768
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](CC2)N)OC)[nH]c2c(c1)cccc2
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C15H19N3O2/c1-20-14-9-18(7-6-11(14)16)15(19)13-8-10-4-2-3-5-12(10)17-13/h2-5,8,11,14,17H,6-7,9,16H2,1H3/t11-,14+/m1/s1
• InChIKey: QMJJJVCKTPPMPV-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1H-indole-2-carbonyl)-3-methoxypiperidin-4-amine
• IUPAC Traditional name: (3S,4R)-1-(1H-indole-2-carbonyl)-3-methoxypiperidin-4-amine
• Synonyms: (3S*,4R*)-1-(1H-indol-2-ylcarbonyl)-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.326826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.510115
• LogD (pH = 7.4): -1.4175347
• Log P: 0.45401096
• Molar Refractivity: 77.1239 cm^3
• Polarizability: 30.91101 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.86
• LOG S: -1.77
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 2