4-methoxy-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 575557
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-27-18-6-9-21-20(22-18)24-13-7-17(8-14-24)25-12-4-5-16(15-25)19(26)23-10-2-3-11-23/h6,9,16-17H,2-5,7-8,10-15H2,1H3
• InChIKey: MQXFRDPSFGHTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 4-methoxy-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• Synonyms: 1'-(4-methoxypyrimidin-2-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8173329
• LogD (pH = 7.4): -0.42741558
• Log P: 1.5753828
• Molar Refractivity: 106.7092 cm^3
• Polarizability: 40.38169 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -4.46
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4