N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide

• ChemBase ID: 374849
• Molecular Formular: C20H27F3N6O
• Molecular Mass: 424.4631896
• Monoisotopic Mass: 424.21984417
• SMILES: n1nn(cn1)CCC(=O)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)CCn1cnnn1
• InChI: InChI=1S/C20H27F3N6O/c1-27(19(30)8-12-29-15-24-25-26-29)14-17-6-10-28(11-7-17)9-5-16-3-2-4-18(13-16)20(21,22)23/h2-4,13,15,17H,5-12,14H2,1H3
• InChIKey: SBOZAWOUFGENNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• IUPAC Traditional name: N-methyl-3-(1,2,3,4-tetrazol-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• Synonyms: N-methyl-3-(1H-tetrazol-1-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0873069
• LogD (pH = 7.4): 0.52971584
• Log P: 2.0865068
• Molar Refractivity: 121.5446 cm^3
• Polarizability: 40.116566 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.85
• LOG S: -3.33
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8