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

• ChemBase ID: 394821
• Molecular Formular: C19H30N2O4
• Molecular Mass: 350.4525
• Monoisotopic Mass: 350.22055745
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cc(c(cc1)O)OC)N(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H30N2O4/c1-20(2)16-9-10-21(13-15(16)6-8-19(23)25-4)12-14-5-7-17(22)18(11-14)24-3/h5,7,11,15-16,22H,6,8-10,12-13H2,1-4H3/t15-,16+/m0/s1
• InChIKey: FRAJNVOPJOBCMK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.118427
• LogD (pH = 7.4): -1.2282792
• Log P: 0.86772484
• Molar Refractivity: 98.5488 cm^3
• Polarizability: 38.63735 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.05
• LOG S: -1.63
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5