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

• ChemBase ID: 610866
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)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)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H34N4O3/c1-23(2)19-7-4-17(5-8-19)22(29)26-11-10-20(18(16-26)6-9-21(27)28)25-14-12-24(3)13-15-25/h4-5,7-8,18,20H,6,9-16H2,1-3H3,(H,27,28)/t18-,20+/m1/s1
• InChIKey: BVBCXMKJNGJUPR-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1018023
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4420655
• LogD (pH = 7.4): -1.4390612
• Log P: -1.431893
• Molar Refractivity: 116.1434 cm^3
• Polarizability: 44.033287 Å^3
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -3.71
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 6