2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 313408
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(C(=O)O)cccc3)CC2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H33N3O3/c1-22-10-12-24(13-11-22)20-8-9-23(16-18(20)6-4-14-25)15-17-5-2-3-7-19(17)21(26)27/h2-3,5,7,18,20,25H,4,6,8-16H2,1H3,(H,26,27)/t18-,20+/m1/s1
• InChIKey: KRQPPCNHOHRNCU-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2651227
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7119603
• LogD (pH = 7.4): -1.9625274
• Log P: -1.4397415
• Molar Refractivity: 108.9052 cm^3
• Polarizability: 42.170784 Å^3
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.64
• LOG S: -2.48
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 7