(3S,4S)-1-(4-methoxycyclohexanecarbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 641605
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: N1(C(=O)C2CCC(CC2)OC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COC1CCC(CC1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H29NO3/c1-27-20-10-8-17(9-11-20)23(26)24-13-12-21(22(25)15-24)19-7-6-16-4-2-3-5-18(16)14-19/h2-7,14,17,20-22,25H,8-13,15H2,1H3/t17?,20?,21-,22+/m0/s1
• InChIKey: XBXMVSCFIPBDPA-POHXSPKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(4-methoxycyclohexanecarbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(4-methoxycyclohexanecarbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(4-methoxycyclohexyl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0506887
• LogD (pH = 7.4): 3.05069
• Log P: 3.0506902
• Molar Refractivity: 106.4025 cm^3
• Polarizability: 42.8489 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.89
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3