(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 840388
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-22-12-14-24(15-13-22)19-8-11-25(16-20(19)26)21(27)17-4-6-18(7-5-17)23-9-2-3-10-23/h4-7,19-20,26H,2-3,8-16H2,1H3/t19-,20-/m1/s1
• InChIKey: BXYRLSNPZOWRSK-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-[4-(1-pyrrolidinyl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7767729
• LogD (pH = 7.4): -7.866522E-4
• Log P: 0.9687106
• Molar Refractivity: 109.4977 cm^3
• Polarizability: 41.565952 Å^3
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.24
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 3