3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 400698
• Molecular Formular: C20H29FN2OS2
• Molecular Mass: 396.5854632
• Monoisotopic Mass: 396.17053378
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C20H29FN2OS2/c21-18-4-1-17(2-5-18)13-22-20(24)6-3-16-7-9-23(10-8-16)19-14-25-11-12-26-15-19/h1-2,4-5,16,19H,3,6-15H2,(H,22,24)
• InChIKey: RMRRDANWWYBQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27341917
• LogD (pH = 7.4): 0.9353912
• Log P: 3.1339684
• Molar Refractivity: 111.4534 cm^3
• Polarizability: 43.15989 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -4.92
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6