N-[(3R,4R)-1-(1,4-dithiepan-6-yl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 554158
• Molecular Formular: C16H23N3O2S2
• Molecular Mass: 353.50272
• Monoisotopic Mass: 353.12316899
• SMILES: N1(C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O)C1CSCCSC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C1CSCCSC1
• InChI: InChI=1S/C16H23N3O2S2/c20-15-9-19(13-10-22-7-8-23-11-13)6-3-14(15)18-16(21)12-1-4-17-5-2-12/h1-2,4-5,13-15,20H,3,6-11H2,(H,18,21)/t14-,15-/m1/s1
• InChIKey: YXWCYRHBNBWNNP-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(1,4-dithiepan-6-yl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(1,4-dithiepan-6-yl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(1,4-dithiepan-6-yl)-3-hydroxypiperidin-4-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6948626
• LogD (pH = 7.4): -0.9297078
• Log P: 0.12001074
• Molar Refractivity: 96.7838 cm^3
• Polarizability: 37.502148 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.21
• LOG S: -2.91
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3