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

• ChemBase ID: 513458
• Molecular Formular: C21H33N5O
• Molecular Mass: 371.51962
• Monoisotopic Mass: 371.2685107
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc(ncc3)CC)CC2)CCC1)NC1CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H33N5O/c1-2-20-22-10-7-18(23-20)15-25-12-8-19(9-13-25)26-11-3-4-16(14-26)21(27)24-17-5-6-17/h7,10,16-17,19H,2-6,8-9,11-15H2,1H3,(H,24,27)
• InChIKey: AWWZBWBWSUAMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.800276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4587145
• LogD (pH = 7.4): -1.1452084
• Log P: 1.4123461
• Molar Refractivity: 107.6032 cm^3
• Polarizability: 41.840744 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: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.43
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6