3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyrimidin-2-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 472400
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: N1(c2ncccn2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ncccn1
• InChI: InChI=1S/C17H27N5O2/c1-20-9-11-21(12-10-20)15-5-8-22(17-18-6-2-7-19-17)13-14(15)3-4-16(23)24/h2,6-7,14-15H,3-5,8-13H2,1H3,(H,23,24)/t14-,15+/m1/s1
• InChIKey: KENZCOIBZZTMCI-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyrimidin-2-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyrimidin-2-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-pyrimidin-2-ylpiperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.52
• LOG S: -4.15
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 93.8819 cm^3
• Polarizability: 35.738705 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.8955238
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9796879
• LogD (pH = 7.4): -1.9850221
• Log P: -1.9735881