N-cyclopentyl-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide

• ChemBase ID: 548856
• Molecular Formular: C21H39N3O2
• Molecular Mass: 365.55326
• Monoisotopic Mass: 365.3042275
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)CC(C)C)CCC(=O)NC1CCCC1
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)NC1CCCC1)N1CCOCC1)C
• InChI: InChI=1S/C21H39N3O2/c1-17(2)15-23-10-9-20(24-11-13-26-14-12-24)18(16-23)7-8-21(25)22-19-5-3-4-6-19/h17-20H,3-16H2,1-2H3,(H,22,25)/t18-,20+/m0/s1
• InChIKey: UANZZGJCVBVIPD-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-cyclopentyl-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• Synonyms: N-cyclopentyl-3-[(3S*,4R*)-1-isobutyl-4-(4-morpholinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.11701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0181983
• LogD (pH = 7.4): -0.38807625
• Log P: 2.0624328
• Molar Refractivity: 106.6738 cm^3
• Polarizability: 42.1747 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -1.94
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6