(3S,4S)-4-(3-methoxyphenyl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-3-ol

• ChemBase ID: 792291
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C[C@H]([C@H](c2cc(OC)ccc2)CC1)O)C1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C23H29N3O3/c1-29-20-4-2-3-18(15-20)21-9-14-26(16-22(21)27)19-7-12-25(13-8-19)23(28)17-5-10-24-11-6-17/h2-6,10-11,15,19,21-22,27H,7-9,12-14,16H2,1H3/t21-,22+/m0/s1
• InChIKey: QKZWPTUYBBDVHO-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(3-methoxyphenyl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(3-methoxyphenyl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-3-ol
• Synonyms: (3S*,4S*)-1'-isonicotinoyl-4-(3-methoxyphenyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9788953
• LogD (pH = 7.4): -0.3586632
• Log P: 1.19694
• Molar Refractivity: 112.7573 cm^3
• Polarizability: 43.399662 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.77
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4