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

• ChemBase ID: 512817
• Molecular Formular: C19H27FN6O
• Molecular Mass: 374.4556832
• Monoisotopic Mass: 374.22303773
• SMILES: n1nn(cn1)CCC(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCn1cnnn1)C
• InChI: InChI=1S/C19H27FN6O/c1-24(19(27)9-13-26-15-21-22-23-26)14-17-7-11-25(12-8-17)10-6-16-2-4-18(20)5-3-16/h2-5,15,17H,6-14H2,1H3
• InChIKey: ZTJRLEGHZZBSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8211237
• LogD (pH = 7.4): -0.20301935
• Log P: 1.3513604
• Molar Refractivity: 115.7873 cm^3
• Polarizability: 38.705883 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.11
• LOG S: -2.17
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8