(1R,3S,5S)-8-[3-(piperidin-4-ylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 551435
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C20H28N2O2/c23-19-12-17-4-5-18(13-19)22(17)20(24)16-3-1-2-15(11-16)10-14-6-8-21-9-7-14/h1-3,11,14,17-19,21,23H,4-10,12-13H2/t17-,18+,19+
• InChIKey: XLFHPNPWBRIZPZ-BWTSREIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-[3-(piperidin-4-ylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-[3-(piperidin-4-ylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-[3-(4-piperidinylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5673034
• LogD (pH = 7.4): -1.1103933
• Log P: 1.664263
• Molar Refractivity: 95.5575 cm^3
• Polarizability: 36.98052 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.11
• LOG S: -2.54
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3