(3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 379654
• Molecular Formular: C24H39N3O3
• Molecular Mass: 417.58476
• Monoisotopic Mass: 417.29914212
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](CN2CCCC2)C[C@H](C1)C(=O)NCC(C)C
• InChI: InChI=1S/C24H39N3O3/c1-18(2)13-25-24(28)21-11-20(15-26-9-5-6-10-26)16-27(17-21)14-19-7-8-22(29-3)23(12-19)30-4/h7-8,12,18,20-21H,5-6,9-11,13-17H2,1-4H3,(H,25,28)/t20-,21-/m1/s1
• InChIKey: QHYHGEOVEVZENV-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5R)-1-(3,4-dimethoxybenzyl)-N-isobutyl-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5915945
• LogD (pH = 7.4): -0.04833905
• Log P: 2.5737498
• Molar Refractivity: 121.7874 cm^3
• Polarizability: 47.63153 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -1.76
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6