N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 530445
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C17H23N3O2/c21-16-11-18-8-7-13(16)10-20-17(22)6-5-12-9-19-15-4-2-1-3-14(12)15/h1-4,9,13,16,18-19,21H,5-8,10-11H2,(H,20,22)/t13-,16+/m0/s1
• InChIKey: ZUVIOQFBSJUQRN-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(1H-indol-3-yl)propanamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-3-(1H-indol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.523196
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -2.5182543
• LogD (pH = 7.4): -1.3621871
• Log P: 0.6420703
• Molar Refractivity: 86.0091 cm^3
• Polarizability: 34.736572 Å^3
• Polar Surface Area: 77.15 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 4
• Log P: 0.2
• LOG S: -2.88
• Polar Surface Area: 77.15 Å^2