(3R,4R)-4-(azepan-1-yl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-ol

• ChemBase ID: 523285
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: [C@@H]1([C@@H](CN(Cc2cnc(nc2)CCC)CC1)O)N1CCCCCC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C19H32N4O/c1-2-7-19-20-12-16(13-21-19)14-22-11-8-17(18(24)15-22)23-9-5-3-4-6-10-23/h12-13,17-18,24H,2-11,14-15H2,1H3/t17-,18-/m1/s1
• InChIKey: XRKNRRVPKHPAMV-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-[(2-propyl-5-pyrimidinyl)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8748976
• LogD (pH = 7.4): -0.7051013
• Log P: 2.1013377
• Molar Refractivity: 98.4085 cm^3
• Polarizability: 38.299084 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -1.81
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3