methyl 3-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoate

• ChemBase ID: 313313
• Molecular Formular: C20H32N2O4
• Molecular Mass: 364.47908
• Monoisotopic Mass: 364.23620751
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cc(cc(c1)OC)OC)N(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C20H32N2O4/c1-21(2)19-8-9-22(14-16(19)6-7-20(23)26-5)13-15-10-17(24-3)12-18(11-15)25-4/h10-12,16,19H,6-9,13-14H2,1-5H3/t16-,19+/m0/s1
• InChIKey: WYQGNBLPIGNNNB-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-1-(3,5-dimethoxybenzyl)-4-(dimethylamino)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.9591608
• LogD (pH = 7.4): -1.1142862
• Log P: 1.8202194
• Molar Refractivity: 103.0311 cm^3
• Polarizability: 40.547745 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.87
• LOG S: -1.0
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5