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

• ChemBase ID: 354458
• Molecular Formular: C23H31FN4O3
• Molecular Mass: 430.5156432
• Monoisotopic Mass: 430.23801909
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(=O)n(c(=O)n1C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H31FN4O3/c1-4-28(22(30)20-14-21(29)26(3)23(31)25(20)2)16-18-8-6-11-27(15-18)12-10-17-7-5-9-19(24)13-17/h5,7,9,13-14,18H,4,6,8,10-12,15-16H2,1-3H3
• InChIKey: CKIOHWMCJQICIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0916802
• LogD (pH = 7.4): 0.6262513
• Log P: 1.9017049
• Molar Refractivity: 119.1865 cm^3
• Polarizability: 44.703747 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.43
• Polar Surface Area: 67.55 Å^2
• Rotatable Bonds: 6