(3R,4R)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 392535
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: c12c(OCO2)cc(cc1OC)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: COc1cc(CN2CC[C@H]([C@@H](C2)O)N2CCN(CC2)c2ccccn2)cc2c1OCO2
• InChI: InChI=1S/C23H30N4O4/c1-29-20-12-17(13-21-23(20)31-16-30-21)14-25-7-5-18(19(28)15-25)26-8-10-27(11-9-26)22-4-2-3-6-24-22/h2-4,6,12-13,18-19,28H,5,7-11,14-16H2,1H3/t18-,19-/m1/s1
• InChIKey: OVUUSHVGGSTFRU-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2232275
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.4770157
• LogD (pH = 7.4): 0.88118196
• Log P: 1.8317411
• Molar Refractivity: 118.0842 cm^3
• Polarizability: 45.78318 Å^3
• Polar Surface Area: 70.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.52
• LOG S: -1.98
• Polar Surface Area: 70.53 Å^2
• Rotatable Bonds: 4