(3R,5R)-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 469186
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCCC1)Cc1ccncc1
• Canonical SMILES: CC(CNC(=O)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H34N4O/c1-17(2)12-23-21(26)20-11-19(14-24-9-3-4-10-24)15-25(16-20)13-18-5-7-22-8-6-18/h5-8,17,19-20H,3-4,9-16H2,1-2H3,(H,23,26)/t19-,20-/m1/s1
• InChIKey: BYTHFWJESRCLCJ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5R)-N-isobutyl-1-(4-pyridinylmethyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.863181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5735471
• LogD (pH = 7.4): -0.98082566
• Log P: 1.6714199
• Molar Refractivity: 106.7041 cm^3
• Polarizability: 41.703 Å^3
• Polar Surface Area: 48.47 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: 1.93
• LOG S: -1.66
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6