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

• ChemBase ID: 390605
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)c1ncccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ccccn1
• InChI: InChI=1S/C18H28N4O2/c1-20-10-12-21(13-11-20)16-7-9-22(17-4-2-3-8-19-17)14-15(16)5-6-18(23)24/h2-4,8,15-16H,5-7,9-14H2,1H3,(H,23,24)/t15-,16+/m1/s1
• InChIKey: RPAISVIKPYQDPK-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9537296
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.089298
• LogD (pH = 7.4): -1.3729484
• Log P: -1.3832624
• Molar Refractivity: 95.4282 cm^3
• Polarizability: 36.617283 Å^3
• Polar Surface Area: 59.91 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: 0.24
• LOG S: -3.9
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5