(3S,4R)-3-benzyl-4-methyl-1-(6-phenylpyridazin-3-yl)piperidin-4-ol

• ChemBase ID: 702042
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: N1(c2nnc(cc2)c2ccccc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: C[C@@]1(O)CCN(C[C@@H]1Cc1ccccc1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-23(27)14-15-26(17-20(23)16-18-8-4-2-5-9-18)22-13-12-21(24-25-22)19-10-6-3-7-11-19/h2-13,20,27H,14-17H2,1H3/t20-,23+/m0/s1
• InChIKey: IOQPIVMVYVZKCK-NZQKXSOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-4-methyl-1-(6-phenylpyridazin-3-yl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-4-methyl-1-(6-phenylpyridazin-3-yl)piperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-4-methyl-1-(6-phenyl-3-pyridazinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.162019
• LogD (pH = 7.4): 4.1676407
• Log P: 4.167713
• Molar Refractivity: 110.7456 cm^3
• Polarizability: 42.993923 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -5.15
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4