(3R,4R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 742395
• Molecular Formular: C22H27ClN4O3
• Molecular Mass: 430.92778
• Monoisotopic Mass: 430.17716842
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H27ClN4O3/c23-17-12-21-20(29-15-30-21)11-16(17)13-25-6-4-18(19(28)14-25)26-7-9-27(10-8-26)22-3-1-2-5-24-22/h1-3,5,11-12,18-19,28H,4,6-10,13-15H2/t18-,19-/m1/s1
• InChIKey: CAYXPOSLCYBVRU-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.223224
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.42477214
• LogD (pH = 7.4): 1.7405453
• Log P: 2.593457
• Molar Refractivity: 116.4258 cm^3
• Polarizability: 45.14014 Å^3
• Polar Surface Area: 61.3 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 2.31
• LOG S: -2.48
• Polar Surface Area: 61.3 Å^2