(3R,5R)-N-benzyl-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 855202
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C(=O)NCc2ccccc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H29N3O3/c23-15-18-10-17(12-21-6-8-25-9-7-21)13-22(14-18)19(24)20-11-16-4-2-1-3-5-16/h1-5,17-18,23H,6-15H2,(H,20,24)/t17-,18-/m1/s1
• InChIKey: PKSCEXJNHVERCT-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-benzyl-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: (3R,5R)-N-benzyl-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• Synonyms: (3R*,5R*)-N-benzyl-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4397495
• LogD (pH = 7.4): 0.07887095
• Log P: 0.31198153
• Molar Refractivity: 97.9916 cm^3
• Polarizability: 37.994923 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -3.22
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5