(3R)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 863244
• Molecular Formular: C16H22ClN3O2
• Molecular Mass: 323.81778
• Monoisotopic Mass: 323.14005464
• SMILES: N1(C(=O)C2(Oc3ccc(Cl)cc3)CCNCC2)C[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CCN(C1)C(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClN3O2/c17-12-1-3-14(4-2-12)22-16(6-8-19-9-7-16)15(21)20-10-5-13(18)11-20/h1-4,13,19H,5-11,18H2/t13-/m1/s1
• InChIKey: MOJNTDXHICJUPU-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]pyrrolidin-3-amine
• Synonyms: (3R)-1-{[4-(4-chlorophenoxy)piperidin-4-yl]carbonyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.601024
• LogD (pH = 7.4): -3.5600104
• Log P: 0.5611355
• Molar Refractivity: 85.7388 cm^3
• Polarizability: 34.09422 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.56
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3