(4aS,8aS)-2-[1-(4-chlorophenyl)piperidin-4-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 505822
• Molecular Formular: C19H28ClN3O
• Molecular Mass: 349.89812
• Monoisotopic Mass: 349.19209021
• SMILES: N1(C[C@H]2[C@@](CC1)(CCNC2)O)C1CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)N1CCC(CC1)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C19H28ClN3O/c20-16-1-3-17(4-2-16)22-10-5-18(6-11-22)23-12-8-19(24)7-9-21-13-15(19)14-23/h1-4,15,18,21,24H,5-14H2/t15-,19-/m0/s1
• InChIKey: GFLVOZZUZNUPJJ-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[1-(4-chlorophenyl)piperidin-4-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[1-(4-chlorophenyl)piperidin-4-yl]-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[1-(4-chlorophenyl)piperidin-4-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2662177
• LogD (pH = 7.4): -1.8238689
• Log P: 1.4718263
• Molar Refractivity: 99.6692 cm^3
• Polarizability: 38.74429 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -2.64
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 2