1-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 835925
• Molecular Formular: C23H32N6O
• Molecular Mass: 408.53978
• Monoisotopic Mass: 408.26375967
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cnc(nc1)C)NCc1ccccn1
• InChI: InChI=1S/C23H32N6O/c1-18-25-13-19(14-26-18)16-28-11-7-22(8-12-28)29-10-4-5-20(17-29)23(30)27-15-21-6-2-3-9-24-21/h2-3,6,9,13-14,20,22H,4-5,7-8,10-12,15-17H2,1H3,(H,27,30)
• InChIKey: SPUXPBCSKGHPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.325968
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.464777
• LogD (pH = 7.4): -1.8135751
• Log P: 0.81966615
• Molar Refractivity: 118.2208 cm^3
• Polarizability: 45.738503 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.35
• LOG S: -1.89
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6