1-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 724037
• Molecular Formular: C19H22F3N3O3
• Molecular Mass: 397.3914896
• Monoisotopic Mass: 397.16132624
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(=O)NCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O3/c20-19(21,22)15-3-1-2-13(10-15)11-25-12-14(4-5-17(25)27)18(28)24-8-6-16(26)23-7-9-24/h1-3,10,14H,4-9,11-12H2,(H,23,26)
• InChIKey: KLDUXGLWHKXOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)-1,4-diazepan-5-one
• Synonyms: 1-({6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}carbonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6702227
• LogD (pH = 7.4): 0.670223
• Log P: 0.67022306
• Molar Refractivity: 95.5773 cm^3
• Polarizability: 35.801052 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.14
• LOG S: -3.29
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4