N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]pyrimidin-2-amine

• ChemBase ID: 842209
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: [C@H]1([C@H](Nc2ncccn2)CCN(C1)C)Cc1ccccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)Nc1ncccn1
• InChI: InChI=1S/C17H22N4/c1-21-11-8-16(20-17-18-9-5-10-19-17)15(13-21)12-14-6-3-2-4-7-14/h2-7,9-10,15-16H,8,11-13H2,1H3,(H,18,19,20)/t15-,16+/m0/s1
• InChIKey: QRYFHHUIYJRADX-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]pyrimidin-2-amine
• Synonyms: N-[(3S*,4R*)-3-benzyl-1-methylpiperidin-4-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7783887
• LogD (pH = 7.4): 0.91223806
• Log P: 2.285802
• Molar Refractivity: 87.4256 cm^3
• Polarizability: 32.901104 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -2.85
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4