N-cyclopropyl-3-{1-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide

• ChemBase ID: 327857
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)NC2CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C22H30N4O3/c27-20(24-19-4-5-19)6-3-16-7-10-25(11-8-16)22(29)18-12-21(28)26(15-18)14-17-2-1-9-23-13-17/h1-2,9,13,16,18-19H,3-8,10-12,14-15H2,(H,24,27)
• InChIKey: SZAVKKSGEQCCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide
• Synonyms: N-cyclopropyl-3-(1-{[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.313767
• LogD (pH = 7.4): -0.24250193
• Log P: -0.24149227
• Molar Refractivity: 108.7999 cm^3
• Polarizability: 42.195286 Å^3
• Polar Surface Area: 82.61 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: 0.33
• LOG S: -2.45
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7