1-[2-(4-phenyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 576598
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1c(N2CCN(c3ccccc3)CCC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c26-18-8-4-11-25(16-18)19-9-10-21-20(22-19)24-13-5-12-23(14-15-24)17-6-2-1-3-7-17/h1-3,6-7,9-10,18,26H,4-5,8,11-16H2
• InChIKey: CDGOKYNRYWOBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-phenyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-(4-phenyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: 1-[2-(4-phenyl-1,4-diazepan-1-yl)-4-pyrimidinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9299493
• LogD (pH = 7.4): 2.999971
• Log P: 3.1127288
• Molar Refractivity: 106.7565 cm^3
• Polarizability: 39.124813 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.96
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3