(3R,5S)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 482712
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCNc2ncccc2C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCNc1ncccc1C
• InChI: InChI=1S/C19H29N5O2/c1-14-5-4-6-21-17(14)22-7-8-23-18(25)15-11-16(13-20-12-15)19(26)24-9-2-3-10-24/h4-6,15-16,20H,2-3,7-13H2,1H3,(H,21,22)(H,23,25)/t15-,16+/m1/s1
• InChIKey: WRGATIWKBNYJRI-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.655767
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.245454
• LogD (pH = 7.4): -1.6869754
• Log P: 0.042437535
• Molar Refractivity: 102.3633 cm^3
• Polarizability: 38.771847 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.3
• LOG S: -3.39
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6