(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(6-chloropyridazin-3-yl)piperidin-3-ol

• ChemBase ID: 514224
• Molecular Formular: C16H16ClN3O3
• Molecular Mass: 333.76954
• Monoisotopic Mass: 333.08801907
• SMILES: N1(c2nnc(cc2)Cl)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: Clc1ccc(nn1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16ClN3O3/c17-15-3-4-16(19-18-15)20-6-5-11(12(21)8-20)10-1-2-13-14(7-10)23-9-22-13/h1-4,7,11-12,21H,5-6,8-9H2/t11-,12+/m0/s1
• InChIKey: GZSLRRMBDTWKBV-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(6-chloropyridazin-3-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(6-chloropyridazin-3-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(6-chloropyridazin-3-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454591
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1998203
• LogD (pH = 7.4): 2.1999972
• Log P: 2.1999996
• Molar Refractivity: 88.2096 cm^3
• Polarizability: 32.766872 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -3.26
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 2