1-{1-[6-(3-chlorophenyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridine-3-carbonyl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 368244
• Molecular Formular: C28H37ClN4O3
• Molecular Mass: 513.07138
• Monoisotopic Mass: 512.25541874
• SMILES: c1(c(C(=O)N2CCC(N3CCC(CC3)O)CC2)ccc(n1)c1cc(Cl)ccc1)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(nc1N1C[C@H](C)O[C@@H](C1)C)c1cccc(c1)Cl
• InChI: InChI=1S/C28H37ClN4O3/c1-19-17-33(18-20(2)36-19)27-25(6-7-26(30-27)21-4-3-5-22(29)16-21)28(35)32-12-8-23(9-13-32)31-14-10-24(34)11-15-31/h3-7,16,19-20,23-24,34H,8-15,17-18H2,1-2H3/t19-,20+
• InChIKey: XNWQRPUJGPCZET-BGYRXZFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[6-(3-chlorophenyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridine-3-carbonyl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[6-(3-chlorophenyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridine-3-carbonyl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-({6-(3-chlorophenyl)-2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl}carbonyl)-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179258
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.10106261
• LogD (pH = 7.4): 1.7125096
• Log P: 3.3527029
• Molar Refractivity: 144.1715 cm^3
• Polarizability: 56.331738 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -6.4
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 4