1-[3-(piperidin-4-ylmethyl)benzoyl]-4-(trifluoromethyl)piperidine

• ChemBase ID: 517480
• Molecular Formular: C19H25F3N2O
• Molecular Mass: 354.4098096
• Monoisotopic Mass: 354.19189809
• SMILES: C(=O)(N1CCC(C(F)(F)F)CC1)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O/c20-19(21,22)17-6-10-24(11-7-17)18(25)16-3-1-2-15(13-16)12-14-4-8-23-9-5-14/h1-3,13-14,17,23H,4-12H2
• InChIKey: ZRFCCCNZRJGVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(piperidin-4-ylmethyl)benzoyl]-4-(trifluoromethyl)piperidine
• IUPAC Traditional name: 1-[3-(piperidin-4-ylmethyl)benzoyl]-4-(trifluoromethyl)piperidine
• Synonyms: 1-[3-(4-piperidinylmethyl)benzoyl]-4-(trifluoromethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0039849137
• LogD (pH = 7.4): 0.46089497
• Log P: 3.2355514
• Molar Refractivity: 92.5003 cm^3
• Polarizability: 34.43786 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.35
• LOG S: -3.79
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4