(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 611956
• Molecular Formular: C25H39N3O5
• Molecular Mass: 461.59426
• Monoisotopic Mass: 461.28897136
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCOCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](CN2CCOCC2)C[C@H](C1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H39N3O5/c1-30-23-6-5-19(13-24(23)31-2)15-28-17-20(16-27-7-10-32-11-8-27)12-21(18-28)25(29)26-14-22-4-3-9-33-22/h5-6,13,20-22H,3-4,7-12,14-18H2,1-2H3,(H,26,29)/t20-,21-,22?/m1/s1
• InChIKey: DVQKVQTWLVRJFW-JAZPPYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-(3,4-dimethoxybenzyl)-5-(4-morpholinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.3325615
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.5888798
• LogD (pH = 7.4): -0.4667655
• Log P: 1.1237377
• Molar Refractivity: 127.8314 cm^3
• Polarizability: 50.139515 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 2.23
• LOG S: -1.1