(3R,5R)-1-(2-methylpropyl)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 430152
• Molecular Formular: C19H35N3O
• Molecular Mass: 321.5007
• Monoisotopic Mass: 321.27801276
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)CN1CCCC1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](CN2CCCC2)C[C@H](C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H35N3O/c1-16(2)12-21-14-17(13-20-7-3-4-8-20)11-18(15-21)19(23)22-9-5-6-10-22/h16-18H,3-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: YXFXTSWBUUGFEX-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-1-(2-methylpropyl)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: (3R,5R)-1-(2-methylpropyl)-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: (3R,5R)-1-isobutyl-3-(1-pyrrolidinylcarbonyl)-5-(1-pyrrolidinylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.166883
• LogD (pH = 7.4): -1.8035921
• Log P: 1.7940927
• Molar Refractivity: 96.6861 cm^3
• Polarizability: 37.80477 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -0.73
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4