(3S,4R)-3-benzyl-4-methyl-1-(9H-purin-6-yl)piperidin-4-ol

• ChemBase ID: 496145
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c12c(N3C[C@@H]([C@@](CC3)(O)C)Cc3ccccc3)ncnc1[nH]cn2
• Canonical SMILES: C[C@@]1(O)CCN(C[C@@H]1Cc1ccccc1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H21N5O/c1-18(24)7-8-23(10-14(18)9-13-5-3-2-4-6-13)17-15-16(20-11-19-15)21-12-22-17/h2-6,11-12,14,24H,7-10H2,1H3,(H,19,20,21,22)/t14-,18+/m0/s1
• InChIKey: HNNSQEHUVYXEJW-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-4-methyl-1-(9H-purin-6-yl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-4-methyl-1-(9H-purin-6-yl)piperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-4-methyl-1-(9H-purin-6-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9508724
• LogD (pH = 7.4): 2.0574782
• Log P: 2.0622895
• Molar Refractivity: 93.8024 cm^3
• Polarizability: 35.63722 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.13
• LOG S: -4.23
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 3