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

• ChemBase ID: 686072
• Molecular Formular: C20H29FN6O2
• Molecular Mass: 404.4816632
• Monoisotopic Mass: 404.23360242
• SMILES: n1nn(cn1)CCC(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1cnnn1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN6O2/c1-29-13-12-26(20(28)8-11-27-16-22-23-24-27)14-17-6-9-25(10-7-17)15-18-4-2-3-5-19(18)21/h2-5,16-17H,6-15H2,1H3
• InChIKey: FHOREHHPURURRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4740323
• LogD (pH = 7.4): 0.2925525
• Log P: 1.0157237
• Molar Refractivity: 122.0758 cm^3
• Polarizability: 41.334698 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.39
• LOG S: -1.19
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 9