(3R,5S)-5-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase ID: 313780
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: C(=O)(N1CCN(CC1)CCc1ccncc1)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C16H25N5O/c17-14-11-15(19-12-14)16(22)21-9-7-20(8-10-21)6-3-13-1-4-18-5-2-13/h1-2,4-5,14-15,19H,3,6-12,17H2/t14-,15+/m1/s1
• InChIKey: RAGALEOWODUEAL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3R,5S)-5-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• Synonyms: (3R,5S)-5-{[4-(2-pyridin-4-ylethyl)piperazin-1-yl]carbonyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.7178473
• LogD (pH = 7.4): -3.4561636
• Log P: -1.0687299
• Molar Refractivity: 85.9161 cm^3
• Polarizability: 33.937943 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.13
• LOG S: -0.46
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4