N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 334718
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(cc3)OC)CC2)C)c(=O)[nH]cnc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cnc[nH]c1=O)C
• InChI: InChI=1S/C21H28N4O3/c1-24(21(27)19-13-22-15-23-20(19)26)14-17-8-11-25(12-9-17)10-7-16-3-5-18(28-2)6-4-16/h3-6,13,15,17H,7-12,14H2,1-2H3,(H,22,23,26)
• InChIKey: NZJNZZDNWWOMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4152775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2138367
• LogD (pH = 7.4): -0.65209174
• Log P: 0.4921543
• Molar Refractivity: 108.649 cm^3
• Polarizability: 41.52767 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.54
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7