N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase ID: 375689
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N[C@H]1[C@H](O)CNCC1)C
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C16H21N3O2S/c1-19-9-15(11-4-2-3-5-13(11)19)22-10-16(21)18-12-6-7-17-8-14(12)20/h2-5,9,12,14,17,20H,6-8,10H2,1H3,(H,18,21)/t12-,14-/m1/s1
• InChIKey: UYQHSMBZBCJFAM-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988981
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.696506
• LogD (pH = 7.4): -1.5270562
• Log P: 0.4607474
• Molar Refractivity: 89.0047 cm^3
• Polarizability: 35.860275 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.57
• LOG S: -2.02
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4