5-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 847245
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H29N5O3/c26-18-17(13-21-14-22-18)20(28)25-11-5-16(6-12-25)23-9-3-15(4-10-23)19(27)24-7-1-2-8-24/h13-16H,1-12H2,(H,21,22,26)
• InChIKey: IXAHBZZDJDARNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• Synonyms: 5-{[4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.881071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4690022
• LogD (pH = 7.4): -2.979824
• Log P: -1.7813098
• Molar Refractivity: 105.5387 cm^3
• Polarizability: 40.330425 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.24
• LOG S: -2.28
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 3