1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one

• ChemBase ID: 383007
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n1(ccc2c1cccc2)CC(=O)N1C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H29N3O3/c25-16-18-11-17(12-22-7-9-27-10-8-22)13-24(14-18)21(26)15-23-6-5-19-3-1-2-4-20(19)23/h1-6,17-18,25H,7-16H2/t17-,18+/m1/s1
• InChIKey: VJPKCGBZJCDTDL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(indol-1-yl)ethanone
• Synonyms: [(3S*,5R*)-1-(1H-indol-1-ylacetyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0809715
• LogD (pH = 7.4): 0.4509439
• Log P: 0.6943908
• Molar Refractivity: 105.2877 cm^3
• Polarizability: 42.059177 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -3.15
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 5