methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanoate

• ChemBase ID: 585761
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cc(O)ccc1)N(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cccc(c1)O
• InChI: InChI=1S/C18H28N2O3/c1-19(2)17-9-10-20(12-14-5-4-6-16(21)11-14)13-15(17)7-8-18(22)23-3/h4-6,11,15,17,21H,7-10,12-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: CYCPPWMTDAHTSE-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-4-(dimethylamino)-1-(3-hydroxybenzyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.986863
• LogD (pH = 7.4): -1.0204793
• Log P: 0.76228476
• Molar Refractivity: 92.0856 cm^3
• Polarizability: 36.115993 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -1.6
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5