1-{2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 660156
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1c(N2CC(O)CCC2)ccnc1NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H29N5O/c27-19-7-4-12-26(16-19)20-8-11-22-21(24-20)23-18-9-13-25(14-10-18)15-17-5-2-1-3-6-17/h1-3,5-6,8,11,18-19,27H,4,7,9-10,12-16H2,(H,22,23,24)
• InChIKey: DLDJRLIGPLLLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: 1-{2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739705
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5402731
• LogD (pH = 7.4): 1.1562456
• Log P: 2.4305427
• Molar Refractivity: 111.1714 cm^3
• Polarizability: 41.351357 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -3.43
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5