N-cyclopropyl-1-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 862669
• Molecular Formular: C22H35N5O
• Molecular Mass: 385.5462
• Monoisotopic Mass: 385.28416077
• SMILES: c1(nc(ncc1CCC)C)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)C
• InChI: InChI=1S/C22H35N5O/c1-3-5-17-14-23-16(2)24-21(17)26-12-9-20(10-13-26)27-11-4-6-18(15-27)22(28)25-19-7-8-19/h14,18-20H,3-13,15H2,1-2H3,(H,25,28)
• InChIKey: UAUBWOUVYVSVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(2-methyl-5-propylpyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.548712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2269735
• LogD (pH = 7.4): 0.74565935
• Log P: 2.8413494
• Molar Refractivity: 113.9411 cm^3
• Polarizability: 43.216908 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.76
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6