N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 320324
• Molecular Formular: C22H29FN4O3
• Molecular Mass: 416.4890632
• Monoisotopic Mass: 416.22236903
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C22H29FN4O3/c1-24(21(29)19-14-20(28)26(3)22(30)25(19)2)15-17-9-12-27(13-10-17)11-8-16-4-6-18(23)7-5-16/h4-7,14,17H,8-13,15H2,1-3H3
• InChIKey: SEHPXAVMBWGUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6691439
• LogD (pH = 7.4): -0.05103936
• Log P: 1.5033402
• Molar Refractivity: 114.5367 cm^3
• Polarizability: 42.869347 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -3.5
• Polar Surface Area: 67.55 Å^2
• Rotatable Bonds: 6