3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase ID: 844680
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O3/c25-18(9-13-24-14-10-19(26)22-20(24)27)21-17-7-4-11-23(15-17)12-8-16-5-2-1-3-6-16/h1-3,5-6,10,14,17H,4,7-9,11-13,15H2,(H,21,25)(H,22,26,27)
• InChIKey: RFENLQLUUVSENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.099737085
• Log P: 0.8189297
• Molar Refractivity: 102.9668 cm^3
• Polarizability: 39.49855 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.783209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8538445

供应商提供(Chembridge)

• Log P: 1.45
• LOG S: -2.75
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2