3-[(3R,4S)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 750969
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc3c([nH]cc3)cc2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H32N4O2/c1-24-10-12-26(13-11-24)21-7-9-25(16-19(21)3-5-22(27)28)15-17-2-4-20-18(14-17)6-8-23-20/h2,4,6,8,14,19,21,23H,3,5,7,9-13,15-16H2,1H3,(H,27,28)/t19-,21+/m1/s1
• InChIKey: DFNDXOMYVXIWII-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1460814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1690276
• LogD (pH = 7.4): -1.4058653
• Log P: -0.89004076
• Molar Refractivity: 112.4722 cm^3
• Polarizability: 44.960533 Å^3
• Polar Surface Area: 62.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -5.04
• Polar Surface Area: 62.81 Å^2
• Rotatable Bonds: 6