(1S,2S,3R,4R)-3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-amine

• ChemBase ID: 406815
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: [C@@H]1(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2
• InChI: InChI=1S/C20H28N2O3/c1-24-16-4-2-3-5-17(16)25-15-8-10-22(11-9-15)20(23)18-13-6-7-14(12-13)19(18)21/h2-5,13-15,18-19H,6-12,21H2,1H3/t13-,14+,18-,19+/m1/s1
• InChIKey: OALIVPLXPRKSPI-CFGMGRTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,4R)-3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-amine
• IUPAC Traditional name: (1S,2S,3R,4R)-3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-amine
• Synonyms: ((1S*,2S*,3R*,4R*)-3-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}bicyclo[2.2.1]hept-2-yl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5510325
• LogD (pH = 7.4): -0.56843
• Log P: 1.4311105
• Molar Refractivity: 95.6989 cm^3
• Polarizability: 38.01344 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.54
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4