3-[(3R,4S)-1-(1H-indole-6-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 501785
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)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)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H30N4O3/c1-24-10-12-25(13-11-24)20-7-9-26(15-18(20)4-5-21(27)28)22(29)17-3-2-16-6-8-23-19(16)14-17/h2-3,6,8,14,18,20,23H,4-5,7,9-13,15H2,1H3,(H,27,28)/t18-,20+/m1/s1
• InChIKey: FJOIFGSWZSFELD-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(1H-indole-6-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(1H-indole-6-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-(1H-indol-6-ylcarbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9373071
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4455017
• LogD (pH = 7.4): -1.4488602
• Log P: -1.4390833
• Molar Refractivity: 112.8013 cm^3
• Polarizability: 44.41055 Å^3
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.19
• LOG S: -3.25
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 5