N-[(3S,4R)-4-(propan-2-yl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 530431
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C20H30N4O2/c1-14(2)18-12-24(13-19(18)22-15(3)25)17-6-10-23(11-7-17)20(26)16-4-8-21-9-5-16/h4-5,8-9,14,17-19H,6-7,10-13H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: ZIUKVOJWCYGYSS-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1-isonicotinoyl-4-piperidinyl)-4-isopropyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.550148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0657003
• LogD (pH = 7.4): -1.6327721
• Log P: 0.26134792
• Molar Refractivity: 101.7502 cm^3
• Polarizability: 39.32492 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.03
• LOG S: -3.1
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4