(3R,4R)-4-(4-methylpiperazin-1-yl)-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol

• ChemBase ID: 374026
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1(c(CN2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)ccc1)c1ncccc1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C20H29N5O/c1-22-11-13-24(14-12-22)18-7-10-23(16-19(18)26)15-17-5-4-9-25(17)20-6-2-3-8-21-20/h2-6,8-9,18-19,26H,7,10-16H2,1H3/t18-,19-/m1/s1
• InChIKey: SDJAEQQGRJGEGH-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.508277
• LogD (pH = 7.4): -0.22877686
• Log P: 1.3565785
• Molar Refractivity: 114.9855 cm^3
• Polarizability: 40.741955 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.4
• LOG S: -0.64
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 4