3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 543985
• Molecular Formular: C21H29F3N2OS2
• Molecular Mass: 446.5929696
• Monoisotopic Mass: 446.16734022
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C3CSCCSC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C21H29F3N2OS2/c22-21(23,24)18-3-1-2-17(12-18)13-25-20(27)5-4-16-6-8-26(9-7-16)19-14-28-10-11-29-15-19/h1-3,12,16,19H,4-11,13-15H2,(H,25,27)
• InChIKey: WYDUHGYAYLLKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.213033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4617275
• LogD (pH = 7.4): 1.6705383
• Log P: 3.8691149
• Molar Refractivity: 117.2107 cm^3
• Polarizability: 44.488487 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.99
• LOG S: -6.04
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6