N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase ID: 495910
• Molecular Formular: C16H29N3O2
• Molecular Mass: 295.42036
• Monoisotopic Mass: 295.22597718
• SMILES: C1(C(=O)NC[C@H]2[C@H](O)CNCC2)(N2CCCC2)CCCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C16H29N3O2/c20-14-12-17-8-5-13(14)11-18-15(21)16(6-1-2-7-16)19-9-3-4-10-19/h13-14,17,20H,1-12H2,(H,18,21)/t13-,14+/m0/s1
• InChIKey: BXRXKPITMRGNKE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-1-pyrrolidin-1-ylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51777
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.1433015
• LogD (pH = 7.4): -3.3362043
• Log P: 0.14454477
• Molar Refractivity: 83.0227 cm^3
• Polarizability: 32.89506 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.19
• LOG S: -2.5
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4