N-cyclopropyl-1-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase ID: 506184
• Molecular Formular: C21H34N6O
• Molecular Mass: 386.53426
• Monoisotopic Mass: 386.27940974
• SMILES: c1(ncc(CN2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cn1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cnc(nc1)N(C)C)NC1CC1
• InChI: InChI=1S/C21H34N6O/c1-25(2)21-22-12-16(13-23-21)14-26-10-7-19(8-11-26)27-9-3-4-17(15-27)20(28)24-18-5-6-18/h12-13,17-19H,3-11,14-15H2,1-2H3,(H,24,28)
• InChIKey: HDJZYYSVGDUBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -3.2496076
• LogD (pH = 7.4): -1.6845794
• Log P: 0.91608435
• Molar Refractivity: 113.2487 cm^3
• Polarizability: 43.057217 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.854065
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.84
• LOG S: -2.73
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5